0s autopkgtest [19:41:59]: starting date and time: 2024-11-13 19:41:59+0000 0s autopkgtest [19:41:59]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [19:41:59]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.s_iuyypq/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:python3-defaults,src:python3-stdlib-extensions --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=python3-defaults/3.12.7-1 python3-stdlib-extensions/3.12.7-1' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-ppc64el --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@bos03-ppc64el-12.secgroup --name adt-plucky-ppc64el-pycifrw-20241113-194159-juju-7f2275-prod-proposed-migration-environment-20-625ad49b-45b6-42dc-b703-053925b32a14 --image adt/ubuntu-plucky-ppc64el-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-proposed-migration-ppc64el -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'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 114s autopkgtest [19:43:53]: testbed dpkg architecture: ppc64el 114s autopkgtest [19:43:53]: testbed apt version: 2.9.8 114s autopkgtest [19:43:53]: @@@@@@@@@@@@@@@@@@@@ test bed setup 115s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 115s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [958 kB] 116s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 116s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [17.2 kB] 116s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [98.3 kB] 116s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el Packages [108 kB] 116s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe ppc64el Packages [673 kB] 116s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse ppc64el Packages [20.8 kB] 116s Fetched 1956 kB in 1s (1976 kB/s) 116s Reading package lists... 118s Reading package lists... 119s Building dependency tree... 119s Reading state information... 119s Calculating upgrade... 119s The following NEW packages will be installed: 119s python3.13-gdbm 119s The following packages will be upgraded: 119s bpfcc-tools bpftrace libbpfcc libgnutls30t64 libjson-glib-1.0-0 119s libjson-glib-1.0-common libnewt0.52 libpython3-stdlib libutempter0 python3 119s python3-bpfcc python3-gdbm python3-minimal python3-newt whiptail 119s 15 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 119s Need to get 4700 kB of archives. 119s After this operation, 215 kB of additional disk space will be used. 119s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el python3-minimal ppc64el 3.12.7-1 [27.4 kB] 119s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el python3 ppc64el 3.12.7-1 [24.0 kB] 119s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el libpython3-stdlib ppc64el 3.12.7-1 [10.0 kB] 119s Get:4 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgnutls30t64 ppc64el 3.8.8-2ubuntu1 [1072 kB] 120s Get:5 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-newt ppc64el 0.52.24-2ubuntu4 [21.8 kB] 120s Get:6 http://ftpmaster.internal/ubuntu plucky/main ppc64el libnewt0.52 ppc64el 0.52.24-2ubuntu4 [62.1 kB] 120s Get:7 http://ftpmaster.internal/ubuntu plucky/main ppc64el whiptail ppc64el 0.52.24-2ubuntu4 [19.5 kB] 120s Get:8 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3.13-gdbm ppc64el 3.13.0-2 [31.5 kB] 120s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el python3-gdbm ppc64el 3.12.7-1 [8640 B] 120s Get:10 http://ftpmaster.internal/ubuntu plucky/main ppc64el libbpfcc ppc64el 0.30.0+ds-1ubuntu5 [696 kB] 120s Get:11 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-bpfcc all 0.30.0+ds-1ubuntu5 [40.4 kB] 120s Get:12 http://ftpmaster.internal/ubuntu plucky/main ppc64el bpfcc-tools all 0.30.0+ds-1ubuntu5 [697 kB] 120s Get:13 http://ftpmaster.internal/ubuntu plucky/main ppc64el bpftrace ppc64el 0.21.2-2ubuntu2 [1898 kB] 120s Get:14 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjson-glib-1.0-common all 1.10.0+ds-3 [5586 B] 120s Get:15 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjson-glib-1.0-0 ppc64el 1.10.0+ds-3 [76.0 kB] 120s Get:16 http://ftpmaster.internal/ubuntu plucky/main ppc64el libutempter0 ppc64el 1.2.1-4 [9850 B] 120s Fetched 4700 kB in 1s (5652 kB/s) 121s (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 ... 73767 files and directories currently installed.) 121s Preparing to unpack .../python3-minimal_3.12.7-1_ppc64el.deb ... 121s Unpacking python3-minimal (3.12.7-1) over (3.12.6-0ubuntu1) ... 121s Setting up python3-minimal (3.12.7-1) ... 121s (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 ... 73767 files and directories currently installed.) 121s Preparing to unpack .../python3_3.12.7-1_ppc64el.deb ... 121s Unpacking python3 (3.12.7-1) over (3.12.6-0ubuntu1) ... 121s Preparing to unpack .../libpython3-stdlib_3.12.7-1_ppc64el.deb ... 121s Unpacking libpython3-stdlib:ppc64el (3.12.7-1) over (3.12.6-0ubuntu1) ... 121s Preparing to unpack .../libgnutls30t64_3.8.8-2ubuntu1_ppc64el.deb ... 121s Unpacking libgnutls30t64:ppc64el (3.8.8-2ubuntu1) over (3.8.6-2ubuntu1) ... 121s Setting up libgnutls30t64:ppc64el (3.8.8-2ubuntu1) ... 121s (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 ... 73767 files and directories currently installed.) 121s Preparing to unpack .../00-python3-newt_0.52.24-2ubuntu4_ppc64el.deb ... 121s Unpacking python3-newt:ppc64el (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 122s Preparing to unpack .../01-libnewt0.52_0.52.24-2ubuntu4_ppc64el.deb ... 122s Unpacking libnewt0.52:ppc64el (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 122s Preparing to unpack .../02-whiptail_0.52.24-2ubuntu4_ppc64el.deb ... 122s Unpacking whiptail (0.52.24-2ubuntu4) over (0.52.24-2ubuntu3) ... 122s Selecting previously unselected package python3.13-gdbm. 122s Preparing to unpack .../03-python3.13-gdbm_3.13.0-2_ppc64el.deb ... 122s Unpacking python3.13-gdbm (3.13.0-2) ... 122s Preparing to unpack .../04-python3-gdbm_3.12.7-1_ppc64el.deb ... 122s Unpacking python3-gdbm:ppc64el (3.12.7-1) over (3.12.6-1ubuntu1) ... 122s Preparing to unpack .../05-libbpfcc_0.30.0+ds-1ubuntu5_ppc64el.deb ... 122s Unpacking libbpfcc:ppc64el (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 122s Preparing to unpack .../06-python3-bpfcc_0.30.0+ds-1ubuntu5_all.deb ... 122s Unpacking python3-bpfcc (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 122s Preparing to unpack .../07-bpfcc-tools_0.30.0+ds-1ubuntu5_all.deb ... 122s Unpacking bpfcc-tools (0.30.0+ds-1ubuntu5) over (0.30.0+ds-1ubuntu4) ... 122s Preparing to unpack .../08-bpftrace_0.21.2-2ubuntu2_ppc64el.deb ... 122s Unpacking bpftrace (0.21.2-2ubuntu2) over (0.21.2-2) ... 122s Preparing to unpack .../09-libjson-glib-1.0-common_1.10.0+ds-3_all.deb ... 122s Unpacking libjson-glib-1.0-common (1.10.0+ds-3) over (1.10.0+ds-2) ... 122s Preparing to unpack .../10-libjson-glib-1.0-0_1.10.0+ds-3_ppc64el.deb ... 122s Unpacking libjson-glib-1.0-0:ppc64el (1.10.0+ds-3) over (1.10.0+ds-2) ... 122s Preparing to unpack .../11-libutempter0_1.2.1-4_ppc64el.deb ... 122s Unpacking libutempter0:ppc64el (1.2.1-4) over (1.2.1-3build1) ... 122s Setting up libnewt0.52:ppc64el (0.52.24-2ubuntu4) ... 122s Setting up libutempter0:ppc64el (1.2.1-4) ... 122s Setting up whiptail (0.52.24-2ubuntu4) ... 122s Setting up libjson-glib-1.0-common (1.10.0+ds-3) ... 122s Setting up libbpfcc:ppc64el (0.30.0+ds-1ubuntu5) ... 122s Setting up python3.13-gdbm (3.13.0-2) ... 122s Setting up libpython3-stdlib:ppc64el (3.12.7-1) ... 122s Setting up bpftrace (0.21.2-2ubuntu2) ... 122s Setting up python3 (3.12.7-1) ... 122s Setting up python3-newt:ppc64el (0.52.24-2ubuntu4) ... 123s Setting up libjson-glib-1.0-0:ppc64el (1.10.0+ds-3) ... 123s Setting up python3-bpfcc (0.30.0+ds-1ubuntu5) ... 123s Setting up python3-gdbm:ppc64el (3.12.7-1) ... 123s Setting up bpfcc-tools (0.30.0+ds-1ubuntu5) ... 123s Processing triggers for man-db (2.12.1-3) ... 124s Processing triggers for libc-bin (2.40-1ubuntu3) ... 124s Reading package lists... 125s Building dependency tree... 125s Reading state information... 125s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 125s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 125s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 125s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 126s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 127s Reading package lists... 127s Reading package lists... 127s Building dependency tree... 127s Reading state information... 127s Calculating upgrade... 127s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 127s Reading package lists... 128s Building dependency tree... 128s Reading state information... 128s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 131s autopkgtest [19:44:10]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP Mon Sep 16 13:49:23 UTC 2024 131s autopkgtest [19:44:10]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 133s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (dsc) [2151 B] 133s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (tar) [2856 kB] 133s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (diff) [16.7 kB] 133s gpgv: Signature made Fri Jun 21 06:09:02 2024 UTC 133s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 133s gpgv: issuer "merkys@debian.org" 133s gpgv: Can't check signature: No public key 133s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-3.dsc: no acceptable signature found 133s autopkgtest [19:44:12]: testing package pycifrw version 4.4.6-3 134s autopkgtest [19:44:13]: build not needed 135s autopkgtest [19:44:14]: test command1: preparing testbed 136s Reading package lists... 136s Building dependency tree... 136s Reading state information... 136s Starting pkgProblemResolver with broken count: 0 137s Starting 2 pkgProblemResolver with broken count: 0 137s Done 137s The following additional packages will be installed: 137s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 137s Suggested packages: 137s gcc gfortran python-numpy-doc python3-dev python3-pytest python-ply-doc 137s The following NEW packages will be installed: 137s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 137s python3-ply python3-pycifrw 137s 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. 137s Need to get 8204 kB/8205 kB of archives. 137s After this operation, 36.3 MB of additional disk space will be used. 137s Get:1 /tmp/autopkgtest.yR52m6/1-autopkgtest-satdep.deb autopkgtest-satdep ppc64el 0 [716 B] 137s Get:2 http://ftpmaster.internal/ubuntu plucky/main ppc64el libblas3 ppc64el 3.12.0-3build2 [222 kB] 137s Get:3 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgfortran5 ppc64el 14.2.0-8ubuntu1 [571 kB] 137s Get:4 http://ftpmaster.internal/ubuntu plucky/main ppc64el liblapack3 ppc64el 3.12.0-3build2 [2806 kB] 138s Get:5 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-numpy ppc64el 1:1.26.4+ds-11build1 [4434 kB] 138s Get:6 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-ply all 3.11-7 [45.4 kB] 138s Get:7 http://ftpmaster.internal/ubuntu plucky/universe ppc64el python3-pycifrw ppc64el 4.4.6-3 [125 kB] 138s Fetched 8204 kB in 1s (9222 kB/s) 138s Selecting previously unselected package libblas3:ppc64el. 138s (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 ... 73775 files and directories currently installed.) 138s Preparing to unpack .../0-libblas3_3.12.0-3build2_ppc64el.deb ... 138s Unpacking libblas3:ppc64el (3.12.0-3build2) ... 138s Selecting previously unselected package libgfortran5:ppc64el. 138s Preparing to unpack .../1-libgfortran5_14.2.0-8ubuntu1_ppc64el.deb ... 138s Unpacking libgfortran5:ppc64el (14.2.0-8ubuntu1) ... 138s Selecting previously unselected package liblapack3:ppc64el. 138s Preparing to unpack .../2-liblapack3_3.12.0-3build2_ppc64el.deb ... 138s Unpacking liblapack3:ppc64el (3.12.0-3build2) ... 138s Selecting previously unselected package python3-numpy. 138s Preparing to unpack .../3-python3-numpy_1%3a1.26.4+ds-11build1_ppc64el.deb ... 138s Unpacking python3-numpy (1:1.26.4+ds-11build1) ... 139s Selecting previously unselected package python3-ply. 139s Preparing to unpack .../4-python3-ply_3.11-7_all.deb ... 139s Unpacking python3-ply (3.11-7) ... 139s Selecting previously unselected package python3-pycifrw. 139s Preparing to unpack .../5-python3-pycifrw_4.4.6-3_ppc64el.deb ... 139s Unpacking python3-pycifrw (4.4.6-3) ... 139s Selecting previously unselected package autopkgtest-satdep. 139s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 139s Unpacking autopkgtest-satdep (0) ... 139s Setting up python3-ply (3.11-7) ... 139s Setting up libblas3:ppc64el (3.12.0-3build2) ... 139s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/blas/libblas.so.3 to provide /usr/lib/powerpc64le-linux-gnu/libblas.so.3 (libblas.so.3-powerpc64le-linux-gnu) in auto mode 139s Setting up libgfortran5:ppc64el (14.2.0-8ubuntu1) ... 139s Setting up liblapack3:ppc64el (3.12.0-3build2) ... 139s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/powerpc64le-linux-gnu/liblapack.so.3 (liblapack.so.3-powerpc64le-linux-gnu) in auto mode 139s Setting up python3-numpy (1:1.26.4+ds-11build1) ... 141s Setting up python3-pycifrw (4.4.6-3) ... 141s Setting up autopkgtest-satdep (0) ... 141s Processing triggers for man-db (2.12.1-3) ... 142s Processing triggers for libc-bin (2.40-1ubuntu3) ... 144s (Reading database ... 74719 files and directories currently installed.) 144s Removing autopkgtest-satdep (0) ... 145s autopkgtest [19:44:24]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 145s autopkgtest [19:44:24]: test command1: [----------------------- 145s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 145s if method() is not None: 145s ResourceWarning: Enable tracemalloc to get the object allocation traceback 155s .......................No folding in input string... 155s Converted 155s 12345 155s 678910 155s 155s to abc>\ 155s abc> 155s abc>12345 155s abc>678910 155s abc> 155s abc> 155s Found line folded string for prefixing... 155s Found prefix CIF> 155s "\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" 155s Found prefix abc> 155s Removed indent: '12345\n678910\n\n' 155s No folding in input string... 155s Found prefix cif>< 155s Before indenting: '12345\n678910\n\n' 155s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 155s After unindent: '12345\n678910\n\n' 155s numpy data: array(1) 155s 155s loop_ 155s _item_name_1 155s _item_name#2 155s _item_%$#3 155s _address 155s _address2 155s 1 'hello' 15.462 '1 high street' 'Ecuador' 155s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 155s 3 'a space' 10804 '3 high street' 'Colombia' 155s 4 '# 4' 0.0001 '4 high st' 'Mehico' 155s _non_loop_item 'Non loop string item' 155s _number_item 15.65 155s _planet 'Saturn' 155s _satellite 'Titan' 155s _rings 'True' 155s Before: 155s 155s 155s loop_ 155s _item_name_1 155s _item_name#2 155s _item_%$#3 155s 1 'hello' 15.462 155s 2 'good_bye' -99.34 155s 3 'a space' 10804 155s 4 '# 4' 0.0001 155s _non_loop_item 'Non loop string item' 155s _number_item 15.65 155s _planet 'Saturn' 155s _satellite 'Titan' 155s _rings 'True' 155s After: 155s 155s 155s loop_ 155s _item_name_1 155s _item_%$#3 155s 1 15.462 155s 2 -99.34 155s 3 10804 155s 4 0.0001 155s _non_loop_item 'Non loop string item' 155s _number_item 15.65 155s _planet 'Saturn' 155s _satellite 'Titan' 155s _rings 'True' 155s cf.standard is None 155s ['testa', 'testb', 'testc', 'testd'] 155s Writing testa, 155s Writing testb, 155s Writing testc, 155s Writing testd, 155s All blocks output. 155s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 155s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 155s cif_core.dic2.3.1 is a DDL1 dictionary 155s WARNING: ValidCifFile will be removed in the next release. 155s cif_core.dic2.3.1 is a DDL1 dictionary 155s WARNING: ValidCifFile will be removed in the next release. 155s cif_core.dic2.3.1 is a DDL1 dictionary 155s WARNING: ValidCifFile will be removed in the next release. 155s cif_core.dic2.3.1 is a DDL1 dictionary 155s WARNING: ValidCifFile will be removed in the next release. 155s cif_core.dic2.3.1 is a DDL1 dictionary 155s WARNING: ValidCifFile will be removed in the next release. 155s cif_core.dic2.3.1 is a DDL1 dictionary 155s WARNING: ValidCifFile will be removed in the next release. 155s cif_core.dic2.3.1 is a DDL1 dictionary 155s WARNING: ValidCifFile will be removed in the next release. 155s cif_core.dic2.3.1 is a DDL1 dictionary 155s WARNING: ValidCifFile will be removed in the next release. 155s Not matched: [] 155s Validating block global, scope Datablock 155s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 155s Validating block ii, scope Datablock 155s cif_core.dic2.3.1 is a DDL1 dictionary 155s WARNING: ValidCifFile will be removed in the next release. 155s cif_core.dic2.3.1 is a DDL1 dictionary 155s WARNING: ValidCifFile will be removed in the next release. 155s DDL_DIC3.11.05 is a DDLm dictionary 155s Import mode All applied to following frames 155s ['_units.code'] 155s COM_VAL1.4.05 is a DDLm dictionary 155s Import mode All applied to following frames 155s [] 155s Loopable cats:[] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{} 155s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 155s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 155s Doing full dictionary initialisation 155s Target id: _import.get 155s Found explicit loop category alias: i for import 155s Target id: _dictionary_valid.application 155s DDL_DIC3.11.05 is a DDLm dictionary 155s Import mode All applied to following frames 155s ['_units.code'] 155s COM_VAL1.4.05 is a DDLm dictionary 155s Import mode All applied to following frames 155s [] 155s Loopable cats:[] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{} 155s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 155s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 155s Doing full dictionary initialisation 155s Target id: _import.get 155s Found explicit loop category alias: i for import 155s Target id: _dictionary_valid.application 155s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 155s DDL_DIC3.11.05 is a DDLm dictionary 155s Import mode All applied to following frames 155s ['_units.code'] 155s COM_VAL1.4.05 is a DDLm dictionary 155s Import mode All applied to following frames 155s [] 155s Loopable cats:[] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{} 155s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 155s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 155s Doing full dictionary initialisation 155s Target id: _import.get 155s Found explicit loop category alias: i for import 155s Target id: _dictionary_valid.application 155s DDL_DIC3.11.05 is a DDLm dictionary 155s Import mode All applied to following frames 155s ['_units.code'] 155s COM_VAL1.4.05 is a DDLm dictionary 155s Import mode All applied to following frames 155s [] 155s Loopable cats:[] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{} 158s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries... 158s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 158s Doing full dictionary initialisation 158s Target id: _import.get 158s Found explicit loop category alias: i for import 158s Target id: _dictionary_valid.application 158s DDL_DIC3.11.05 is a DDLm dictionary 158s Import mode All applied to following frames 158s ['_units.code'] 158s COM_VAL1.4.05 is a DDLm dictionary 158s Import mode All applied to following frames 158s [] 158s Loopable cats:[] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{} 158s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 158s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 158s Doing full dictionary initialisation 158s Target id: _import.get 158s Found explicit loop category alias: i for import 158s Target id: _dictionary_valid.application 158s DDL_DIC3.11.05 is a DDLm dictionary 158s Import mode All applied to following frames 158s ['_units.code'] 158s COM_VAL1.4.05 is a DDLm dictionary 158s Import mode All applied to following frames 158s [] 158s Loopable cats:[] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{} 158s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 158s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 158s Doing full dictionary initialisation 158s Target id: _import.get 158s Found explicit loop category alias: i for import 158s Target id: _dictionary_valid.application 158s CIF_CORE3.0.06 is a DDLm dictionary 158s Import mode All applied to following frames 158s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 158s TEMPL_ATTR1.4.08 is a DDLm dictionary 158s Import mode All applied to following frames 158s [] 158s Loopable cats:[] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{} 158s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 158s COM_VAL1.4.05 is a DDLm dictionary 158s Import mode All applied to following frames 158s [] 158s Loopable cats:[] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{} 158s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 158s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 158s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 158s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 160s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 160s CIF_CORE3.0.06 is a DDLm dictionary 160s Import mode contents applied to following frames 160s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 160s Importing following frames in mode contents 161s [('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', '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'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', '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'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', '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_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', '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'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', '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'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', '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'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', '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'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', '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'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.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.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.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'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', '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'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', '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'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'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'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}])] 161s TEMPL_ATTR1.4.08 is a DDLm dictionary 161s Import mode contents applied to following frames 161s [] 161s Importing following frames in mode contents 161s [] 161s Loopable cats:[] 161s Expansion list:{} 161s Expansion cat/obj values: {} 161s Keys for categories{} 161s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 161s COM_VAL1.4.05 is a DDLm dictionary 161s Import mode contents applied to following frames 161s [] 161s Importing following frames in mode contents 161s [] 161s Loopable cats:[] 161s Expansion list:{} 161s Expansion cat/obj values: {} 161s Keys for categories{} 161s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 161s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 161s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 161s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 163s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]}. 163s CIF_CORE3.0.06 is a DDLm dictionary 163s Import mode All applied to following frames 163s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 163s TEMPL_ATTR1.4.08 is a DDLm dictionary 163s Import mode All applied to following frames 163s [] 163s Loopable cats:[] 163s Expansion list:{} 163s Expansion cat/obj values: {} 163s Keys for categories{} 163s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 163s COM_VAL1.4.05 is a DDLm dictionary 163s Import mode All applied to following frames 163s [] 163s Loopable cats:[] 163s Expansion list:{} 163s Expansion cat/obj values: {} 163s Keys for categories{} 163s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 163s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 163s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 165s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 165s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 165s CIF_CORE3.0.06 is a DDLm dictionary 165s Import mode contents applied to following frames 165s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 165s Importing following frames in mode contents 166s [('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', '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'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', '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'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', '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_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', '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'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', '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'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', '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'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', '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'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', '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'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.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.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.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'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', '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'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', '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'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'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'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}])] 166s TEMPL_ATTR1.4.08 is a DDLm dictionary 166s Import mode contents applied to following frames 166s [] 166s Importing following frames in mode contents 166s [] 166s Loopable cats:[] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{} 166s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 166s COM_VAL1.4.05 is a DDLm dictionary 166s Import mode contents applied to following frames 166s [] 166s Importing following frames in mode contents 166s [] 166s Loopable cats:[] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{} 166s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 166s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 166s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 166s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 168s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 168s CIF_MER2.4 is a DDLm dictionary 168s Import mode Full applied to following frames 168s ['pd_group'] 168s Importing following frames in mode Full 168s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 168s CIF_CORE3.0.06 is a DDLm dictionary 168s Import mode Full applied to following frames 168s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 168s Importing following frames in mode Full 170s [('_atom_site_aniso.b_13_su', []), ('_atom_site.cartn_x_su', []), ('_atom_site.label_component_0', []), ('_diffrn_orient_matrix.ub_21', []), ('_atom_type.atomic_mass', []), ('_space_group.name_h-m_ref', []), ('_geom_torsion.atom_site_label_2', []), ('_atom_site.fract_x_su', []), ('_geom_bond.site_symmetry_2', []), ('_atom_sites_cartn_transform.vec_2', []), ('_diffrn_refln.counts_peak', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_site.cartn_z', []), ('_atom_type_scat.cromer_mann_a3', []), ('_atom_sites_fract_transform.vec_1', []), ('_geom_angle.atom_site_label_3', []), ('_atom_site.label_component_4', []), ('_reflns.limit_l_max', []), ('_atom_sites_fract_transform.mat_22', []), ('_exptl_crystal_face.diffr_phi', []), ('_exptl_crystal_face.diffr_chi', []), ('_diffrn_reflns_transf_matrix.13', []), ('_reflns.limit_h_max', []), ('_atom_site.label_component_5', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_type_scat.cromer_mann_a1', []), ('_diffrn_orient_refln.index_k', []), ('_atom_site_aniso.b_12', []), ('_diffrn_reflns_transf_matrix.22', []), ('_atom_type_scat.cromer_mann_a2', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_exptl_crystal_face.diffr_kappa', []), ('_atom_site_aniso.u_12_su', []), ('_atom_site_aniso.u_23_su', []), ('_atom_sites_fract_transform.mat_21', []), ('_reflns.limit_k_min', []), ('_atom_site.fract_x', []), ('_reflns.limit_k_max', []), ('_atom_site_aniso.u_13_su', []), ('_atom_type_scat.cromer_mann_b2', []), ('_diffrn_standard_refln.index_h', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_site_aniso.b_12_su', []), ('_geom_angle.atom_site_label_1', []), ('_atom_sites_cartn_transform.mat_13', []), ('_atom_site_aniso.u_23', []), ('_atom_site.label', []), ('_diffrn_refln.angle_phi', []), ('_diffrn_reflns_transf_matrix.21', []), ('_atom_sites_cartn_transform.mat_11', []), ('_atom_site_aniso.u_33_su', []), ('_atom_site.label_component_3', []), ('_diffrn_refln.angle_omega', []), ('_atom_type_scat.cromer_mann_b4', []), ('_atom_site_aniso.b_22', []), ('_atom_site.label_component_1', []), ('_atom_sites_fract_transform.mat_32', []), ('_geom_contact.atom_site_label_2', []), ('_diffrn_refln.index_l', []), ('_atom_type_scat.cromer_mann_b1', []), ('_atom_type.element_symbol', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_refln.counts_total', []), ('_atom_type_scat.dispersion_real_cu', []), ('_geom_torsion.atom_site_label_4', []), ('_atom_sites_cartn_transform.mat_21', []), ('_diffrn_orient_refln.index_l', []), ('_geom_angle.site_symmetry_2', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_geom_angle.site_symmetry_1', []), ('_diffrn_refln.angle_chi', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_site.fract_z', []), ('_geom_hbond.site_symmetry_a', []), ('_geom_torsion.site_symmetry_3', []), ('_diffrn_refln.counts_bg_1', []), ('_diffrn_orient_matrix.ub_22', []), ('_diffrn_orient_refln.index_h', []), ('_geom_bond.atom_site_label_2', []), ('_diffrn_standard_refln.index_k', []), ('_cell.angle_gamma_su', []), ('_atom_type.display_colour', []), ('_atom_site_aniso.b_22_su', []), ('_diffrn_refln.angle_psi', []), ('_atom_site.fract_y', []), ('_diffrn_reflns_transf_matrix.12', []), ('_cell_measurement_refln.index_h', []), ('_geom_hbond.site_symmetry_h', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_site.cartn_y', []), ('_atom_sites_cartn_transform.vec_3', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_site_aniso.b_13', []), ('_exptl_crystal_appearance.hue', []), ('_cell.length_a_su', []), ('_atom_site.fract_z_su', []), ('_geom_hbond.atom_site_label_h', []), ('_diffrn_orient_matrix.ub_13', []), ('_diffrn_reflns_transf_matrix.23', []), ('_display_colour.green', []), ('_atom_site.cartn_x', []), ('_geom_hbond.site_symmetry_d', []), ('_atom_type_scat.dispersion_real_mo', []), ('_atom_sites_fract_transform.vec_3', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_diffrn_reflns.limit_k_min', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_sites_cartn_transform.mat_32', []), ('_geom_contact.site_symmetry_1', []), ('_reflns.limit_h_min', []), ('_cell.length_b', []), ('_atom_site_aniso.u_12', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_exptl_crystal_face.index_l', []), ('_diffrn_reflns.limit_h_max', []), ('_atom_site_aniso.u_22', []), ('_geom_bond.atom_site_label_1', []), ('_diffrn_refln.counts_net', []), ('_space_group.name_schoenflies', []), ('_atom_site_aniso.b_33_su', []), ('_diffrn_reflns_transf_matrix.32', []), ('_atom_site_aniso.b_11', []), ('_atom_type.electron_count', []), ('_diffrn_orient_refln.angle_theta', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_site.cartn_y_su', []), ('_atom_type.radius_bond', []), ('_atom_sites_fract_transform.mat_12', []), ('_diffrn_orient_refln.angle_psi', []), ('_cell.angle_gamma', []), ('_atom_site_aniso.u_13', []), ('_atom_sites_fract_transform.mat_33', []), ('_geom_contact.atom_site_label_1', []), ('_diffrn_orient_refln.angle_chi', []), ('_display_colour.red', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_sites_fract_transform.vec_2', []), ('_diffrn_standard_refln.index_l', []), ('_refln.index_h', []), ('_atom_site_aniso.b_11_su', []), ('_geom_bond.site_symmetry_1', []), ('_diffrn_refln.index_h', []), ('_atom_site_aniso.u_33', []), ('_exptl_crystal_face.diffr_psi', []), ('_cell.angle_beta', []), ('_atom_site.label_component_2', []), ('_atom_site.label_component_6', []), ('_atom_sites_fract_transform.mat_11', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_atom_site_aniso.b_23_su', []), ('_diffrn_orient_matrix.ub_12', []), ('_atom_type.atomic_number', []), ('_cell.angle_alpha', []), ('_geom_contact.site_symmetry_2', []), ('_diffrn_orient_matrix.ub_33', []), ('_atom_sites_fract_transform.mat_31', []), ('_atom_site_aniso.u_11', []), ('_geom_torsion.site_symmetry_4', []), ('_atom_site_aniso.b_33', []), ('_atom_type_scat.cromer_mann_a4', []), ('_cell.length_b_su', []), ('_cell_measurement_refln.index_l', []), ('_display_colour.hue', []), ('_refln.index_l', []), ('_cell.length_a', []), ('_geom_angle.site_symmetry_3', []), ('_diffrn_orient_refln.angle_omega', []), ('_atom_sites_cartn_transform.mat_33', []), ('_atom_type_scat.cromer_mann_b3', []), ('_atom_sites_cartn_transform.mat_23', []), ('_geom_hbond.atom_site_label_a', []), ('_atom_site_aniso.u_22_su', []), ('_atom_sites_cartn_transform.mat_22', []), ('_cell_measurement_refln.index_k', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_diffrn_source.target', []), ('_diffrn_refln.index_k', []), ('_diffrn_reflns.limit_l_max', []), ('_model_site.display_colour', []), ('_atom_site_aniso.u_11_su', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_site.cartn_z_su', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_sites_cartn_transform.vec_1', []), ('_cell.angle_alpha_su', []), ('_atom_site.fract_y_su', []), ('_cell.length_c_su', []), ('_diffrn_reflns.limit_k_max', []), ('_reflns.limit_l_min', []), ('_display_colour.blue', []), ('_cell.length_c', []), ('_model_site.symop', []), ('_diffrn_orient_refln.angle_kappa', []), ('_geom_torsion.site_symmetry_1', []), ('_exptl_crystal_face.index_k', []), ('_diffrn_orient_matrix.ub_11', []), ('_geom_hbond.atom_site_label_d', []), ('_refln.index_k', []), ('_atom_site_aniso.b_23', []), ('_diffrn_refln.angle_theta', []), ('_exptl_crystal_face.index_h', []), ('_diffrn_orient_matrix.ub_23', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_sites_cartn_transform.mat_31', []), ('_diffrn_orient_matrix.ub_32', []), ('_diffrn_reflns_transf_matrix.11', []), ('_diffrn_refln.angle_kappa', []), ('_cell.angle_beta_su', [])]. 170s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 170s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 170s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 170s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 170s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 170s Loopable cats:['pd_calc', 'refln', 'pd_block_diffractogram'] 170s Expansion list:{} 170s Expansion cat/obj values: {} 170s Keys for categories{'pd_calc': [['_pd_calc.point_id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']]} 171s CIF_CORE3.0.06 is a DDLm dictionary 171s Import mode All applied to following frames 171s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 171s TEMPL_ATTR1.4.08 is a DDLm dictionary 171s Import mode All applied to following frames 171s [] 171s Loopable cats:[] 171s Expansion list:{} 171s Expansion cat/obj values: {} 171s Keys for categories{} 171s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 171s COM_VAL1.4.05 is a DDLm dictionary 171s Import mode All applied to following frames 171s [] 171s Loopable cats:[] 171s Expansion list:{} 171s Expansion cat/obj values: {} 171s Keys for categories{} 171s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 171s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 171s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 172s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 172s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 172s CIF_CORE3.0.06 is a DDLm dictionary 172s Import mode contents applied to following frames 172s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 172s Importing following frames in mode contents 173s [('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', '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'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', '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'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', '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_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', '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'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', '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'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', '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'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', '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'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', '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'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.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.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.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'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', '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'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', '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'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'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'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}])] 173s TEMPL_ATTR1.4.08 is a DDLm dictionary 173s Import mode contents applied to following frames 173s [] 173s Importing following frames in mode contents 173s [] 173s Loopable cats:[] 173s Expansion list:{} 173s Expansion cat/obj values: {} 173s Keys for categories{} 173s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 173s COM_VAL1.4.05 is a DDLm dictionary 173s Import mode contents applied to following frames 173s [] 173s Importing following frames in mode contents 173s [] 173s Loopable cats:[] 173s Expansion list:{} 173s Expansion cat/obj values: {} 173s Keys for categories{} 173s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 173s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 173s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 173s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 173s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]}....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 173s if method() is not None: 173s ResourceWarning: Enable tracemalloc to get the object allocation traceback 175s ......... 175s Writing Test, 175s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 175s The comma is ok if, the quotes 175s are ok 175s Writing Test, 175s All blocks output. 175s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 175s ['Real', 'Real', 'Real'] 175s ['Real', ['Integer', 'Real'], 'Real'] 175s CIF_CORE3.0.06 is a DDLm dictionary 175s Import mode All applied to following frames 175s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 175s TEMPL_ATTR1.4.08 is a DDLm dictionary 175s Import mode All applied to following frames 175s [] 175s Loopable cats:[] 175s Expansion list:{} 175s Expansion cat/obj values: {} 175s Keys for categories{} 175s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 175s COM_VAL1.4.05 is a DDLm dictionary 175s Import mode All applied to following frames 175s [] 175s Loopable cats:[] 175s Expansion list:{} 175s Expansion cat/obj values: {} 175s Keys for categories{} 175s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 175s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 176s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 176s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 176s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 176s Doing full dictionary initialisation 176s Target id: _reflns_shell.d_res_limits 176s Found explicit loop category alias: s for reflns_shell 176s Target id: _cell.reciprocal_vector_b 176s Found explicit loop category alias: c for cell 176s Target id: _refine_diff.density_min 176s Target id: _geom_angle.value 176s Found explicit loop category alias: a for geom_angle 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _refine_ls.f_calc_precision 176s Target id: _space_group.multiplicity 176s Target id: _atom_sites_cartn_transform.matrix 176s Target id: _cell.volume 176s Found explicit loop category alias: c for cell 176s Target id: _atom_site.tensor_beta 176s Found explicit loop category alias: a for atom_site 176s Target id: _reflns.limit_min 176s Found explicit loop category alias: t for reflns 176s Target id: _atom_type_scat.dispersion_real 176s Found explicit loop category alias: q for atom_type_scat 176s Target id: _atom_type_scat.hi_ang_fox_coeffs 176s Found explicit loop category alias: t for atom_type_scat 176s Target id: _model_site.radius_bond 176s Found explicit loop category alias: m for model_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_type 176s Target id: _model_site.fract_xyz 176s Found explicit loop category alias: m for model_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _exptl_crystal_face.hkl 176s Found explicit loop category alias: f for exptl_crystal_face 176s Target id: _atom_sites_cartn_transform.vector 176s Target id: _cell.reciprocal_vector_c 176s Found explicit loop category alias: c for cell 176s Target id: _refln.f_calc 176s Target id: _cell.metric_tensor 176s Found explicit loop category alias: c for cell 176s Target id: _atom_sites_cartn_transform.mat_13 176s Target id: _display_colour.rgb 176s Found explicit loop category alias: c for display_colour 176s Target id: _diffrn_refln.hkl 176s Found explicit loop category alias: a for diffrn_refln 176s Target id: _geom_hbond.distance_da 176s Found explicit loop category alias: g for geom_hbond 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _diffrn_orient_matrix.ubij 176s Found explicit loop category alias: o for diffrn_orient_matrix 176s Target id: _atom_sites_fract_transform.vector 176s Found explicit loop category alias: t for atom_sites_fract_transform 176s Target id: _model_site.adp_matrix_beta 176s Found explicit loop category alias: m for model_site 176s Set sub_subject to atom_site 176s Set sub_subject to space_group_symop 176s Target id: _atom_type.number_in_cell 176s Found explicit loop category alias: t for atom_type 176s Target id: _refine_diff.density_max 176s Target id: _model_site.type_symbol 176s Target id: _refln.d_spacing 176s Target id: _exptl_crystal.density_diffrn 176s Target id: _atom_sites_cartn_transform.mat_11 176s Target id: _geom_bond.distance 176s Found explicit loop category alias: b for geom_bond 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _cell.reciprocal_orthogonal_matrix 176s Target id: _space_group_symop.rt 176s Target id: _reflns.limit_max 176s Found explicit loop category alias: t for reflns 176s Target id: _atom_type_scat.dispersion_imag 176s Found explicit loop category alias: q for atom_type_scat 176s Target id: _cell.reciprocal_metric_tensor 176s Found explicit loop category alias: c for cell 176s Target id: _atom_sites_cartn_transform.mat_21 176s Target id: _refln.intensity_calc 176s Target id: _cell.reciprocal_angle_gamma 176s Found explicit loop category alias: c for cell 176s Target id: _refln.phase_calc 176s Target id: _refln.f_complex 176s Found explicit loop category alias: r for refln 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_type_scat 176s Target id: _exptl_crystal.colour 176s Target id: _diffrn_standard_refln.hkl 176s Found explicit loop category alias: d for diffrn_standard_refln 176s Target id: _refine_ls.r_factor_all 176s Target id: _atom_sites_fract_transform.matrix 176s Found explicit loop category alias: a for atom_sites_fract_transform 176s Target id: _atom_type.radius_contact 176s Target id: _space_group_symop.id 176s Target id: _refln.b_calc 176s Target id: _refine_diff.density_rms 176s Target id: _cell.orthogonal_matrix 176s Found explicit loop category alias: c for cell 176s Target id: _cell.vector_c 176s Target id: _diffrn_reflns_transf_matrix.tij 176s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 176s Target id: _atom_site.cartn_xyz 176s Found explicit loop category alias: a for atom_site 176s Target id: _geom_hbond.distance_dh 176s Found explicit loop category alias: g for geom_hbond 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _diffrn_reflns.limit_max 176s Found explicit loop category alias: t for diffrn_reflns 176s Target id: _refln.b_meas 176s Target id: _cell.convert_uij_to_betaij 176s Found explicit loop category alias: c for cell 176s Target id: _cell.vector_a 176s Target id: _atom_site_aniso.type_symbol 176s Target id: _atom_type_scat.cromer_mann_coeffs 176s Found explicit loop category alias: t for atom_type_scat 176s Target id: geom_contact 176s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 176s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range1 = range(len(ciffile[__pycitems[0]])) 176s for __pi1 in __loop_range1: 176s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 176s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 176s 176s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range2 = range(len(ciffile[__pycitems[0]])) 176s for __pi2 in __loop_range2: 176s if ciffile["_model_site.symop"][__pi2]!='1_555': 176s continue 176s 176s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 176s 176s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 176s 176s label = ciffile["_model_site.label"][__pi2] 176s 176s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_space_group_symop.id'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range3 = range(len(ciffile[__pycitems[0]])) 176s for ns in __loop_range3: 176s 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]) 176s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 176s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 176s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 176s tran = list( StarList([i,j,k])) 176s bxyz = drel_runtime.drel_add(axyz,tran) 176s 176s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 176s 176s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 176s 176s if dradc: 176s continue 176s 176s 176s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 176s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 176s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 176s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 176s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 176s 176s 176s 176s 176s 176s 176s 176s 176s 176s 176s 176s 176s Target id: _atom_sites_cartn_transform.mat_32 176s Target id: _atom_site.type_symbol 176s Target id: _refln.a_meas 176s Target id: _cell.atomic_mass 176s Target id: _refln.f_meas_su 176s Target id: _cell.convert_uiso_to_uij 176s Found explicit loop category alias: c for cell 176s Target id: _cell.reciprocal_angle_beta 176s Found explicit loop category alias: c for cell 176s Target id: _atom_site.fract_xyz 176s Found explicit loop category alias: a for atom_site 176s Target id: _atom_site.site_symmetry_multiplicity 176s Found explicit loop category alias: a for atom_site 176s Target id: _atom_type.key 176s Target id: _space_group_symop.t 176s Target id: _space_group.crystal_system 176s Target id: geom_bond 176s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 176s dmin = ciffile['_geom.bond_distance_min'] 176s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range1 = range(len(ciffile[__pycitems[0]])) 176s for i in __loop_range1: 176s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 176s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range2 = range(len(ciffile[__pycitems[0]])) 176s for j in __loop_range2: 176s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 176s continue 176s 176s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 176s 176s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 176s continue 176s 176s 176s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 176s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 176s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 176s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 176s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 176s 176s 176s 176s 176s 176s 176s Target id: _atom_site_aniso.matrix_u 176s Found explicit loop category alias: a for atom_site_aniso 176s Target id: _cell.reciprocal_length_a 176s Target id: _refln.f_squared_calc 176s Target id: _space_group_symop.r 176s Target id: _cell.reciprocal_length_b 176s Target id: _refln.a_calc 176s Target id: _atom_type_scat.dispersion 176s Found explicit loop category alias: s for atom_type_scat 176s Target id: _geom_contact.distance 176s Found explicit loop category alias: c for geom_contact 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _cell.vector_b 176s Target id: geom_torsion 176s Syntax error at position 1410, line 3779 token =, value = 176s Surrounding text: .atom_site_label_1 = m1.label 176s .atom_site_label_2 *= m2.label 176s .atom_site_label_3 = m3.label 176s 176s Syntax error in method for geom_torsion; leaving as is 176s ("", 'SyntaxError()') 176s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 176s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 176s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 176s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 176s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 176s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 176s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 176s tok = call_errorfunc(self.errorfunc, errtoken, self) 176s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 176s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 176s r = errorfunc(token) 176s ^^^^^^^^^^^^^^^^ 176s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 176s raise SyntaxError 176s None 176s Target id: _atom_sites_cartn_transform.mat_33 176s Target id: _cell.reciprocal_length_c 176s Target id: _atom_sites_cartn_transform.mat_23 176s Target id: _diffrn_orient_refln.hkl 176s Found explicit loop category alias: a for diffrn_orient_refln 176s Target id: model_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_type 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_type 176s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 176s atomlist = list() 176s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_atom_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range1 = range(len(ciffile[__pycitems[0]])) 176s for __pi1 in __loop_range1: 176s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 176s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 176s 176s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 176s 176s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 176s 176s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 176s 176s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 176s 176s 176s molelist = list() 176s dmin = ciffile['_geom.bond_distance_min'] 176s m = 0 176s n = 0 176s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 176s if m1!=0: 176s continue 176s 176s m = drel_runtime.aug_add(m,1) 176s 176s n = drel_runtime.aug_add(n,1) 176s 176s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 176s 176s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 176s 176s while True: 176s connect = "no" 176s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 176s if m2!=m: 176s continue 176s 176s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 176s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 176s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_space_group_symop.id'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range2 = range(len(ciffile[__pycitems[0]])) 176s for ns in __loop_range2: 176s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 176s bxyz,tran = Closest( axyz,a2,ciffile) 176s 176s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 176s 176s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 176s 176s if d>dmin and d %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_atom_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range1 = range(len(ciffile[__pycitems[0]])) 176s for __pi1 in __loop_range1: 176s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 176s if type not in typelist: 176s typelist = drel_runtime.aug_append(typelist,type) 176s 176s 176s 176s for type in copy(typelist): 176s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 176s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 176s 176s 176s 176s Target id: _geom_hbond.angle_dha 176s Found explicit loop category alias: a for geom_hbond 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _refln.f_squared_meas 176s Target id: _atom_sites_cartn_transform.mat_12 176s Target id: _cell_measurement_refln.hkl 176s Found explicit loop category alias: c for cell_measurement_refln 176s Target id: geom_angle 176s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 176s dmin = ciffile['_geom.bond_distance_min'] 176s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range1 = range(len(ciffile[__pycitems[0]])) 176s for i in __loop_range1: 176s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 176s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range2 = range(len(ciffile[__pycitems[0]])) 176s for j in __loop_range2: 176s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 176s continue 176s 176s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 176s 176s d1 = numpy.linalg.norm( v1) 176s 176s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 176s continue 176s 176s 176s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 176s 176s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range3 = range(len(ciffile[__pycitems[0]])) 176s __loop_range3 = [a for a in __loop_range3 if a > j] 176s for k in __loop_range3: 176s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 176s continue 176s 176s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 176s 176s d2 = numpy.linalg.norm( v2) 176s 176s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 176s continue 176s 176s 176s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 176s 176s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 176s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 176s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 176s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 176s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 176s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 176s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 176s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 176s 176s 176s 176s 176s 176s 176s 176s 176s Target id: _refln.f_meas 176s Target id: _cell.reciprocal_angle_alpha 176s Found explicit loop category alias: c for cell 176s Target id: _refln.f_squared_meas_su 176s Target id: _space_group_symop.seitz_matrix 176s Target id: _exptl_crystal.f_000 176s Target id: _refln.form_factor_table 176s Found explicit loop category alias: r for refln 176s Target id: _model_site.adp_eigen_system 176s Target id: _model_site.radius_contact 176s Found explicit loop category alias: m for model_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_type 176s Target id: _atom_sites_cartn_transform.mat_31 176s Target id: _cell.reciprocal_vector_a 176s Found explicit loop category alias: c for cell 176s Target id: _geom_hbond.distance_ha 176s Found explicit loop category alias: g for geom_hbond 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s 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 }"] 176s 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 }'] 176s 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 }"] 176s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 176s 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 }'] 176s 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 }"] 176s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 176s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 176s def SymKey (s,ciffile): 176s if s=='.': 176s n = 1 176s 176s else: 176s n = int( s[0]) 176s 176s SymKey = n 176s 176s 176s return SymKey 176s 176s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 176s def SeitzFromJones (j,ciffile): 176s joneschrs = "123456xyz/,+- " 176s 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') 176s 176s axis = 0 176s 176s sign = 1 176s 176s inum = 0 176s 176s for i in range(0,numpy.subtract(len( j),1)+1,1): 176s c = j[i] 176s if c not in joneschrs: 176s print( 'illegal char in symmetry xyz') 176s 176s 176s if c==' ': 176s continue 176s 176s 176s if c==',': 176s axis = drel_runtime.aug_add(axis,1) 176s inum = 0 176s 176s sign = 1 176s 176s 176s elif c=='+': 176s sign = drel_runtime.drel_dot(+1,1) 176s 176s elif c=='-': 176s sign = drel_runtime.drel_dot(-1,1) 176s 176s elif c=='x': 176s s[axis,0] = sign 176s 176s elif c=='y': 176s s[axis,1] = sign 176s 176s elif c=='z': 176s s[axis,2] = sign 176s 176s else: 176s if inum==0: 176s m = int( c) 176s 176s if inum==1 and c!='/': 176s print( 'illegal num in symmetry xyz') 176s 176s 176s if inum==2: 176s n = int( c) 176s if n==5: 176s print( 'illegal translation in symmetry xyz') 176s 176s 176s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 176s 176s sign = 1 176s 176s 176s 176s inum = drel_runtime.aug_add(inum,1) 176s 176s 176s 176s 176s 176s SeitzFromJones = s 176s 176s 176s return SeitzFromJones 176s 176s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 176s def Symop (n,t,ciffile): 176s d = drel_runtime.drel_add(t,5) 176s 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])) 176s 176s 176s return Symop 176s 176s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 176s def AtomType (s,ciffile): 176s m = len( s) 176s n = 1 176s 176s if m>1 and s[1] not in '0123456789': 176s n = 2 176s 176s 176s if m>2 and s[2] in '+-': 176s n = 3 176s 176s 176s if m>3 and s[3] in '+-': 176s n = 4 176s 176s 176s AtomType = s[0:n] 176s 176s 176s return AtomType 176s 176s Set sub_subject to space_group_symop 176s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 176s def SymEquiv (c,x,ciffile): 176s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 176s 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)) 176s 176s 176s return SymEquiv 176s 176s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 176s def SymLat (s,ciffile): 176s if s[0]==' ': 176s v = StarList([5,5,5]) 176s 176s else: 176s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 176s 176s SymLat = numpy.subtract(v,5) 176s 176s 176s return SymLat 176s 176s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 176s def Closest (v,w,ciffile): 176s d = numpy.subtract(v,w) 176s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 176s 176s Closest = list( [drel_runtime.drel_add(v,t),t]) 176s 176s 176s return Closest 176s 176s _cell.volume: is_value False provide_value False value '635.3' 176s CalcOldAlias target is '635.3' 176s All recursive calls will set allow_defaults to False 176s Recursion watch: call stack: ['_cell_volume'] 176s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 176s Executing function for _cell.volume: 176s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a']: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. 176s /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. 176s return numpy.matrix(input_arg),True 176s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:70: 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. 176s return matrix(data, dtype=dtype, copy=False) 178s . 178s Aliases for _cell.vector_a: [] 178s Executing function for _cell.vector_a: 178s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 178s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 178s Executing function for _cell.orthogonal_matrix: 178s _cell.length_a: is_value False provide_value True value '11.520(12)' 178s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 178s Multiply 11.52 and 0.9998942911478927 178s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 178s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 178s Executing function for _cell.reciprocal_angle_gamma: 178s _cell.angle_alpha: is_value False provide_value True value '90.00000' 178s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 178s Multiply 6.123233995736766e-17 and -0.014539825647274367 178s _cell.angle_gamma: is_value False provide_value True value '90.00000' 178s _cell.angle_alpha: is_value False provide_value True value '90.00000' 178s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 178s Multiply 1.0 and 0.9998942911478927 178s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 178s Multiply 11.518782234023725 and 1.0 178s _cell.length_a: is_value False provide_value True value '11.520(12)' 178s Multiply -1 and 11.52 178s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 178s Multiply -11.52 and 0.9998942911478927 178s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 178s Multiply -11.518782234023725 and -1.6081226496766364e-16 178s _cell.length_b: is_value False provide_value True value '11.210(11)' 178s _cell.angle_alpha: is_value False provide_value True value '90.00000' 178s Multiply 11.21 and 1.0 178s _cell.length_a: is_value False provide_value True value '11.520(12)' 178s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 178s Multiply 11.52 and -0.014539825647274367 178s _cell.length_b: is_value False provide_value True value '11.210(11)' 178s _cell.angle_alpha: is_value False provide_value True value '90.00000' 178s Multiply 11.21 and 6.123233995736766e-17 178s _cell.length_c: is_value False provide_value True value '4.920(5)' 178s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 178s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 178s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 178s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 178s Aliases for _cell.vector_b: [] 178s Executing function for _cell.vector_b: 178s _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]] 178s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 178s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 178s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 178s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 178s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 178s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 178s Executing function for _cell.vector_c: 178s _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]] 178s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 178s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 178s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 178s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 178s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 178s Set _cell_volume to derived value 635.2977003095574 178s CIF_CORE3.0.06 is a DDLm dictionary 178s Import mode All applied to following frames 179s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 179s TEMPL_ATTR1.4.08 is a DDLm dictionary 179s Import mode All applied to following frames 179s [] 179s Loopable cats:[] 179s Expansion list:{} 179s Expansion cat/obj values: {} 179s Keys for categories{} 179s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 179s COM_VAL1.4.05 is a DDLm dictionary 179s Import mode All applied to following frames 179s [] 179s Loopable cats:[] 179s Expansion list:{} 179s Expansion cat/obj values: {} 179s Keys for categories{} 179s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 179s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 179s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 179s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 179s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 179s Doing full dictionary initialisation 179s Target id: _reflns_shell.d_res_limits 179s Found explicit loop category alias: s for reflns_shell 179s Target id: _cell.reciprocal_vector_b 179s Found explicit loop category alias: c for cell 179s Target id: _refine_diff.density_min 179s Target id: _geom_angle.value 179s Found explicit loop category alias: a for geom_angle 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _refine_ls.f_calc_precision 179s Target id: _space_group.multiplicity 179s Target id: _atom_sites_cartn_transform.matrix 179s Target id: _cell.volume 179s Found explicit loop category alias: c for cell 179s Target id: _atom_site.tensor_beta 179s Found explicit loop category alias: a for atom_site 179s Target id: _reflns.limit_min 179s Found explicit loop category alias: t for reflns 179s Target id: _atom_type_scat.dispersion_real 179s Found explicit loop category alias: q for atom_type_scat 179s Target id: _atom_type_scat.hi_ang_fox_coeffs 179s Found explicit loop category alias: t for atom_type_scat 179s Target id: _model_site.radius_bond 179s Found explicit loop category alias: m for model_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_type 179s Target id: _model_site.fract_xyz 179s Found explicit loop category alias: m for model_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _exptl_crystal_face.hkl 179s Found explicit loop category alias: f for exptl_crystal_face 179s Target id: _atom_sites_cartn_transform.vector 179s Target id: _cell.reciprocal_vector_c 179s Found explicit loop category alias: c for cell 179s Target id: _refln.f_calc 179s Target id: _cell.metric_tensor 179s Found explicit loop category alias: c for cell 179s Target id: _atom_sites_cartn_transform.mat_13 179s Target id: _display_colour.rgb 179s Found explicit loop category alias: c for display_colour 179s Target id: _diffrn_refln.hkl 179s Found explicit loop category alias: a for diffrn_refln 179s Target id: _geom_hbond.distance_da 179s Found explicit loop category alias: g for geom_hbond 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _diffrn_orient_matrix.ubij 179s Found explicit loop category alias: o for diffrn_orient_matrix 179s Target id: _atom_sites_fract_transform.vector 179s Found explicit loop category alias: t for atom_sites_fract_transform 179s Target id: _model_site.adp_matrix_beta 179s Found explicit loop category alias: m for model_site 179s Set sub_subject to atom_site 179s Set sub_subject to space_group_symop 179s Target id: _atom_type.number_in_cell 179s Found explicit loop category alias: t for atom_type 179s Target id: _refine_diff.density_max 179s Target id: _model_site.type_symbol 179s Target id: _refln.d_spacing 179s Target id: _exptl_crystal.density_diffrn 179s Target id: _atom_sites_cartn_transform.mat_11 179s Target id: _geom_bond.distance 179s Found explicit loop category alias: b for geom_bond 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _cell.reciprocal_orthogonal_matrix 179s Target id: _space_group_symop.rt 179s Target id: _reflns.limit_max 179s Found explicit loop category alias: t for reflns 179s Target id: _atom_type_scat.dispersion_imag 179s Found explicit loop category alias: q for atom_type_scat 179s Target id: _cell.reciprocal_metric_tensor 179s Found explicit loop category alias: c for cell 179s Target id: _atom_sites_cartn_transform.mat_21 179s Target id: _refln.intensity_calc 179s Target id: _cell.reciprocal_angle_gamma 179s Found explicit loop category alias: c for cell 179s Target id: _refln.phase_calc 179s Target id: _refln.f_complex 179s Found explicit loop category alias: r for refln 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_type_scat 179s Target id: _exptl_crystal.colour 179s Target id: _diffrn_standard_refln.hkl 179s Found explicit loop category alias: d for diffrn_standard_refln 179s Target id: _refine_ls.r_factor_all 179s Target id: _atom_sites_fract_transform.matrix 179s Found explicit loop category alias: a for atom_sites_fract_transform 179s Target id: _atom_type.radius_contact 179s Target id: _space_group_symop.id 179s Target id: _refln.b_calc 179s Target id: _refine_diff.density_rms 179s Target id: _cell.orthogonal_matrix 179s Found explicit loop category alias: c for cell 179s Target id: _cell.vector_c 179s Target id: _diffrn_reflns_transf_matrix.tij 179s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 179s Target id: _atom_site.cartn_xyz 179s Found explicit loop category alias: a for atom_site 179s Target id: _geom_hbond.distance_dh 179s Found explicit loop category alias: g for geom_hbond 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _diffrn_reflns.limit_max 179s Found explicit loop category alias: t for diffrn_reflns 179s Target id: _refln.b_meas 179s Target id: _cell.convert_uij_to_betaij 179s Found explicit loop category alias: c for cell 179s Target id: _cell.vector_a 179s Target id: _atom_site_aniso.type_symbol 179s Target id: _atom_type_scat.cromer_mann_coeffs 179s Found explicit loop category alias: t for atom_type_scat 179s Target id: geom_contact 179s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 179s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range1 = range(len(ciffile[__pycitems[0]])) 179s for __pi1 in __loop_range1: 179s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 179s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 179s 179s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range2 = range(len(ciffile[__pycitems[0]])) 179s for __pi2 in __loop_range2: 179s if ciffile["_model_site.symop"][__pi2]!='1_555': 179s continue 179s 179s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 179s 179s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 179s 179s label = ciffile["_model_site.label"][__pi2] 179s 179s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_space_group_symop.id'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range3 = range(len(ciffile[__pycitems[0]])) 179s for ns in __loop_range3: 179s 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]) 179s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 179s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 179s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 179s tran = list( StarList([i,j,k])) 179s bxyz = drel_runtime.drel_add(axyz,tran) 179s 179s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 179s 179s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 179s 179s if dradc: 179s continue 179s 179s 179s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 179s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 179s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 179s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 179s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 179s 179s 179s 179s 179s 179s 179s 179s 179s 179s 179s 179s 179s Target id: _atom_sites_cartn_transform.mat_32 179s Target id: _atom_site.type_symbol 179s Target id: _refln.a_meas 179s Target id: _cell.atomic_mass 179s Target id: _refln.f_meas_su 179s Target id: _cell.convert_uiso_to_uij 179s Found explicit loop category alias: c for cell 179s Target id: _cell.reciprocal_angle_beta 179s Found explicit loop category alias: c for cell 179s Target id: _atom_site.fract_xyz 179s Found explicit loop category alias: a for atom_site 179s Target id: _atom_site.site_symmetry_multiplicity 179s Found explicit loop category alias: a for atom_site 179s Target id: _atom_type.key 179s Target id: _space_group_symop.t 179s Target id: _space_group.crystal_system 179s Target id: geom_bond 179s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 179s dmin = ciffile['_geom.bond_distance_min'] 179s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range1 = range(len(ciffile[__pycitems[0]])) 179s for i in __loop_range1: 179s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 179s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range2 = range(len(ciffile[__pycitems[0]])) 179s for j in __loop_range2: 179s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 179s continue 179s 179s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 179s 179s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 179s continue 179s 179s 179s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 179s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 179s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 179s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 179s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 179s 179s 179s 179s 179s 179s 179s Target id: _atom_site_aniso.matrix_u 179s Found explicit loop category alias: a for atom_site_aniso 179s Target id: _cell.reciprocal_length_a 179s Target id: _refln.f_squared_calc 179s Target id: _space_group_symop.r 179s Target id: _cell.reciprocal_length_b 179s Target id: _refln.a_calc 179s Target id: _atom_type_scat.dispersion 179s Found explicit loop category alias: s for atom_type_scat 179s Target id: _geom_contact.distance 179s Found explicit loop category alias: c for geom_contact 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _cell.vector_b 179s Target id: geom_torsion 179s Syntax error at position 1410, line 9833 token =, value = 179s Surrounding text: .atom_site_label_1 = m1.label 179s .atom_site_label_2 *= m2.label 179s .atom_site_label_3 = m3.label 179s 179s Syntax error in method for geom_torsion; leaving as is 179s ("", 'SyntaxError()') 179s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 179s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 179s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 179s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 179s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 179s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 179s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 179s tok = call_errorfunc(self.errorfunc, errtoken, self) 179s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 179s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 179s r = errorfunc(token) 179s ^^^^^^^^^^^^^^^^ 179s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 179s raise SyntaxError 179s None 179s Target id: _atom_sites_cartn_transform.mat_33 179s Target id: _cell.reciprocal_length_c 179s Target id: _atom_sites_cartn_transform.mat_23 179s Target id: _diffrn_orient_refln.hkl 179s Found explicit loop category alias: a for diffrn_orient_refln 179s Target id: model_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_type 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_type 179s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 179s atomlist = list() 179s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_atom_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range1 = range(len(ciffile[__pycitems[0]])) 179s for __pi1 in __loop_range1: 179s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 179s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 179s 179s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 179s 179s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 179s 179s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 179s 179s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 179s 179s 179s molelist = list() 179s dmin = ciffile['_geom.bond_distance_min'] 179s m = 0 179s n = 0 179s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 179s if m1!=0: 179s continue 179s 179s m = drel_runtime.aug_add(m,1) 179s 179s n = drel_runtime.aug_add(n,1) 179s 179s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 179s 179s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 179s 179s while True: 179s connect = "no" 179s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 179s if m2!=m: 179s continue 179s 179s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 179s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 179s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_space_group_symop.id'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range2 = range(len(ciffile[__pycitems[0]])) 179s for ns in __loop_range2: 179s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 179s bxyz,tran = Closest( axyz,a2,ciffile) 179s 179s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 179s 179s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 179s 179s if d>dmin and d %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_atom_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range1 = range(len(ciffile[__pycitems[0]])) 179s for __pi1 in __loop_range1: 179s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 179s if type not in typelist: 179s typelist = drel_runtime.aug_append(typelist,type) 179s 179s 179s 179s for type in copy(typelist): 179s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 179s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 179s 179s 179s 179s Target id: _geom_hbond.angle_dha 179s Found explicit loop category alias: a for geom_hbond 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _refln.f_squared_meas 179s Target id: _atom_sites_cartn_transform.mat_12 179s Target id: _cell_measurement_refln.hkl 179s Found explicit loop category alias: c for cell_measurement_refln 179s Target id: geom_angle 179s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 179s dmin = ciffile['_geom.bond_distance_min'] 179s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range1 = range(len(ciffile[__pycitems[0]])) 179s for i in __loop_range1: 179s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 179s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range2 = range(len(ciffile[__pycitems[0]])) 179s for j in __loop_range2: 179s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 179s continue 179s 179s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 179s 179s d1 = numpy.linalg.norm( v1) 179s 179s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 179s continue 179s 179s 179s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 179s 179s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range3 = range(len(ciffile[__pycitems[0]])) 179s __loop_range3 = [a for a in __loop_range3 if a > j] 179s for k in __loop_range3: 179s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 179s continue 179s 179s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 179s 179s d2 = numpy.linalg.norm( v2) 179s 179s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 179s continue 179s 179s 179s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 179s 179s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 179s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 179s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 179s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 179s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 179s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 179s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 179s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 179s 179s 179s 179s 179s 179s 179s 179s 179s Target id: _refln.f_meas 179s Target id: _cell.reciprocal_angle_alpha 179s Found explicit loop category alias: c for cell 179s Target id: _refln.f_squared_meas_su 179s Target id: _space_group_symop.seitz_matrix 179s Target id: _exptl_crystal.f_000 179s Target id: _refln.form_factor_table 179s Found explicit loop category alias: r for refln 179s Target id: _model_site.adp_eigen_system 179s Target id: _model_site.radius_contact 179s Found explicit loop category alias: m for model_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_type 179s Target id: _atom_sites_cartn_transform.mat_31 179s Target id: _cell.reciprocal_vector_a 179s Found explicit loop category alias: c for cell 179s Target id: _geom_hbond.distance_ha 179s Found explicit loop category alias: g for geom_hbond 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s 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 }"] 179s 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 }'] 179s 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 }"] 179s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 179s 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 }'] 179s 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 }"] 179s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 179s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 179s def SymKey (s,ciffile): 179s if s=='.': 179s n = 1 179s 179s else: 179s n = int( s[0]) 179s 179s SymKey = n 179s 179s 179s return SymKey 179s 179s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 179s def SeitzFromJones (j,ciffile): 179s joneschrs = "123456xyz/,+- " 179s 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') 179s 179s axis = 0 179s 179s sign = 1 179s 179s inum = 0 179s 179s for i in range(0,numpy.subtract(len( j),1)+1,1): 179s c = j[i] 179s if c not in joneschrs: 179s print( 'illegal char in symmetry xyz') 179s 179s 179s if c==' ': 179s continue 179s 179s 179s if c==',': 179s axis = drel_runtime.aug_add(axis,1) 179s inum = 0 179s 179s sign = 1 179s 179s 179s elif c=='+': 179s sign = drel_runtime.drel_dot(+1,1) 179s 179s elif c=='-': 179s sign = drel_runtime.drel_dot(-1,1) 179s 179s elif c=='x': 179s s[axis,0] = sign 179s 179s elif c=='y': 179s s[axis,1] = sign 179s 179s elif c=='z': 179s s[axis,2] = sign 179s 179s else: 179s if inum==0: 179s m = int( c) 179s 179s if inum==1 and c!='/': 179s print( 'illegal num in symmetry xyz') 179s 179s 179s if inum==2: 179s n = int( c) 179s if n==5: 179s print( 'illegal translation in symmetry xyz') 179s 179s 179s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 179s 179s sign = 1 179s 179s 179s 179s inum = drel_runtime.aug_add(inum,1) 179s 179s 179s 179s 179s 179s SeitzFromJones = s 179s 179s 179s return SeitzFromJones 179s 179s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 179s def Symop (n,t,ciffile): 179s d = drel_runtime.drel_add(t,5) 179s 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])) 179s 179s 179s return Symop 179s 179s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 179s def AtomType (s,ciffile): 179s m = len( s) 179s n = 1 179s 179s if m>1 and s[1] not in '0123456789': 179s n = 2 179s 179s 179s if m>2 and s[2] in '+-': 179s n = 3 179s 179s 179s if m>3 and s[3] in '+-': 179s n = 4 179s 179s 179s AtomType = s[0:n] 179s 179s 179s return AtomType 179s 179s Set sub_subject to space_group_symop 179s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 179s def SymEquiv (c,x,ciffile): 179s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 179s 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)) 179s 179s 179s return SymEquiv 179s 179s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 179s def SymLat (s,ciffile): 179s if s[0]==' ': 179s v = StarList([5,5,5]) 179s 179s else: 179s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 179s 179s SymLat = numpy.subtract(v,5) 179s 179s 179s return SymLat 179s 179s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 179s def Closest (v,w,ciffile): 179s d = numpy.subtract(v,w) 179s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 179s 179s Closest = list( [drel_runtime.drel_add(v,t),t]) 179s 179s 179s return Closest 179s 179s All recursive calls will set allow_defaults to False 179s Recursion watch: call stack: ['model_site'] 179s Aliases for model_site: [] 179s **Tried pullbacks, obtained for MODEL {} 179s Executing function for model_site: 179s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 179s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 179s _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)'] 179s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 179s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 179s Executing function for _atom_site.fract_xyz: 179s _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)'] 179s _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)'] 179s _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)'] 179s Function passed variables 0.5505 0.6374 0.1605 179s Function passed variables 0.4009 0.5162 0.229 179s Function passed variables 0.2501 0.5707 0.6014 179s Function passed variables 0.417 0.693 0.4954 179s Function passed variables 0.3145 0.6704 0.6425 179s Function passed variables 0.2789 0.7488 0.8378 179s Function passed variables 0.3417 0.8529 0.8859 179s Function passed variables 0.4445 0.8778 0.7425 179s Function passed variables 0.4797 0.7975 0.5487 179s Function passed variables 0.4549 0.6092 0.2873 179s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 179s _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)'] 179s _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]] 179s 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']} 179s 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]] 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 179s Aliases for _atom_sites_cartn_transform.matrix: [] 179s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 179s Executing function for _atom_sites_cartn_transform.matrix: 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 179s Aliases for _atom_sites_cartn_transform.mat_11: [] 179s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 179s Executing function for _atom_sites_cartn_transform.mat_11: 179s _cell.length_a: is_value False provide_value True value '11.520(12)' 179s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 179s Multiply 11.52 and 0.9998942911478927 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 179s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 179s Executing function for _cell.reciprocal_angle_gamma: 179s _cell.angle_alpha: is_value False provide_value True value '90.00000' 179s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 179s Multiply 6.123233995736766e-17 and -0.014539825647274367 179s _cell.angle_gamma: is_value False provide_value True value '90.00000' 179s _cell.angle_alpha: is_value False provide_value True value '90.00000' 179s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 179s Multiply 1.0 and 0.9998942911478927 179s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 179s Multiply 11.518782234023725 and 1.0 179s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 179s Aliases for _atom_sites_cartn_transform.mat_12: [] 179s Executing function for _atom_sites_cartn_transform.mat_12: 179s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 179s Aliases for _atom_sites_cartn_transform.mat_13: [] 179s Executing function for _atom_sites_cartn_transform.mat_13: 179s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 179s Aliases for _atom_sites_cartn_transform.mat_21: [] 179s Executing function for _atom_sites_cartn_transform.mat_21: 179s _cell.length_a: is_value False provide_value True value '11.520(12)' 179s Multiply -1 and 11.52 179s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 179s Multiply -11.52 and 0.9998942911478927 179s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 179s Multiply -11.518782234023725 and -1.6081226496766364e-16 179s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 179s Aliases for _atom_sites_cartn_transform.mat_22: [] 179s Executing function for _atom_sites_cartn_transform.mat_22: 179s _cell.length_b: is_value False provide_value True value '11.210(11)' 179s _cell.angle_alpha: is_value False provide_value True value '90.00000' 179s Multiply 11.21 and 1.0 179s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 179s Aliases for _atom_sites_cartn_transform.mat_23: [] 179s Executing function for _atom_sites_cartn_transform.mat_23: 179s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 179s Aliases for _atom_sites_cartn_transform.mat_31: [] 179s Executing function for _atom_sites_cartn_transform.mat_31: 179s _cell.length_a: is_value False provide_value True value '11.520(12)' 179s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 179s Multiply 11.52 and -0.014539825647274367 179s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 179s Aliases for _atom_sites_cartn_transform.mat_32: [] 179s Executing function for _atom_sites_cartn_transform.mat_32: 179s _cell.length_b: is_value False provide_value True value '11.210(11)' 179s _cell.angle_alpha: is_value False provide_value True value '90.00000' 179s Multiply 11.21 and 6.123233995736766e-17 179s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 179s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 179s Aliases for _atom_sites_cartn_transform.mat_33: [] 179s Executing function for _atom_sites_cartn_transform.mat_33: 179s _cell.length_c: is_value False provide_value True value '4.920(5)' 179s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 179s 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]] 179s 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] 179s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 179s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 179s Executing function for _atom_site.type_symbol: 179s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 179s Function passed variables 'o1' 179s Function passed variables 'o2' 179s Function passed variables 'o3' 179s Function passed variables 'c1' 179s Function passed variables 'c2' 179s Function passed variables 'c3' 179s Function passed variables 'c4' 179s Function passed variables 'c5' 179s Function passed variables 'c6' 179s Function passed variables 'c7' 179s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 179s _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)'] 179s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 179s 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']} 179s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s Keyed packet: ['o', 0, 15.999, 12.0] 179s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 179s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 179s _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'] 179s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 179s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 179s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 179s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 179s Derivation of _atom_type.radius_bond failed, None returned 179s Warning: no way of deriving item model_site, allow_defaults is False 179s All recursive calls will set allow_defaults to True 179s Recursion watch: call stack: ['model_site'] 179s Aliases for model_site: [] 179s **Tried pullbacks, obtained for MODEL {} 179s Executing function for model_site: 179s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 179s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 179s _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)'] 179s _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]] 179s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 179s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 179s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 179s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 179s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s Keyed packet: ['o', 0, 15.999, 12.0] 179s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 179s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 179s _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'] 179s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 179s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 179s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 179s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.symbol'] 179s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s 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']} 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 179s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 179s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 179s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 179s _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'] 179s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 179s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 179s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 179s Executing function for _atom_type.radius_contact: 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s Function passed variables 0.74 179s Function passed variables 0.77 179s Function passed variables 0.37 179s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.radius_bond'] 179s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 179s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 179s 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']} 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 179s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 179s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 179s _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]] 179s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 179s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 179s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 179s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 179s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 179s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 179s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 179s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 179s _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'] 179s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 179s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 179s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 179s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 179s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 179s _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'] 179s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 179s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 179s _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]] 179s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 179s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 179s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 179s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 179s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 179s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 179s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 179s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 179s _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'] 179s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 179s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 179s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 179s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 179s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 179s _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'] 179s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 179s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 179s _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]] 179s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 179s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 179s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 179s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 179s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 179s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 179s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 179s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 179s _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'] 179s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 179s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 179s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 179s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 179s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 179s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 179s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 179s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 179s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 179s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 179s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 179s _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'] 179s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 179s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 179s _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]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 180s _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]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 180s _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]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 180s _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]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 180s _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]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 180s _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]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]: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. 180s 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 180s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 180s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 180s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 180s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 180s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 180s _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'] 180s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 180s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 180s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 180s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 180s **Tried pullbacks, obtained for geom {} 180s Set _geom.bond_distance_min to derived value 0.2 180s 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]] 180s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 180s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 180s Set _geom.bond_distance_incr to derived value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz'] 180s _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'] 180s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 180s Aliases for _space_group_symop.r: [] 180s Executing function for _space_group_symop.r: 180s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 180s Aliases for _space_group_symop.seitz_matrix: [] 180s Executing function for _space_group_symop.seitz_matrix: 180s _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'] 180s Function passed variables '+x,+y,+z' 180s Multiply 1 and 1 180s Multiply 1 and 1 180s Multiply 1 and 1 180s Function passed variables '1/2-x,1/2+y,-z' 180s Multiply 1 and 1 180s Multiply -1 and 1 180s Multiply 1 and 1 180s Multiply 1 and 1 180s Multiply -1 and 1 180s Function passed variables '-x,-y,-z' 180s Multiply -1 and 1 180s Multiply -1 and 1 180s Multiply -1 and 1 180s Function passed variables '1/2+x,1/2-y,+z' 180s Multiply 1 and 1 180s Multiply 1 and 1 180s Multiply 1 and 1 180s Multiply -1 and 1 180s Multiply 1 and 1 180s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 180s _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'] 180s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 180s 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']} 180s 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]]] 180s 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]] 180s 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]] 180s 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]] 180s 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]] 180s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s 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']} 180s 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]]] 180s 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]) 180s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 180s Aliases for _space_group_symop.t: [] 180s Executing function for _space_group_symop.t: 180s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 180s Function passed variables array([[1., 0., 0., 0.], 180s [0., 1., 0., 0.], 180s [0., 0., 1., 0.], 180s [0., 0., 0., 1.]]) 180s Function passed variables array([[-1. , 0. , 0. , 0.5], 180s [ 0. , 1. , 0. , 0.5], 180s [ 0. , 0. , -1. , 0. ], 180s [ 0. , 0. , 0. , 1. ]]) 180s Function passed variables array([[-1., 0., 0., 0.], 180s [ 0., -1., 0., 0.], 180s [ 0., 0., -1., 0.], 180s [ 0., 0., 0., 1.]]) 180s Function passed variables array([[ 1. , 0. , 0. , 0.5], 180s [ 0. , -1. , 0. , 0.5], 180s [ 0. , 0. , 1. , 0. ], 180s [ 0. , 0. , 0. , 1. ]]) 180s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 180s _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'] 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s 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']} 180s 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]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s 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]] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s 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]] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s 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]] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s 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]] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s 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]] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s 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]] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s 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]] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s 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]] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[ 1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 180s _geom.bond_distance_incr: is_value True provide_value True value 0.2 180s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 180s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 180s _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'] 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[1., 0., 0.], 180s [0., 1., 0.], 180s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., 1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 180s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 180s Multiply array([[-1., 0., 0.], 180s [ 0., -1., 0.], 180s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 180s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 180s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s 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]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 181s 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]] 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s 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]] 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s 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]] 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s 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]] 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s 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]] 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 181s 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]] 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 181s 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]] 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s 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]] 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s 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]] 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 181s _geom.bond_distance_incr: is_value True provide_value True value 0.2 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 181s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 181s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 181s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 181s Adding _model_site.label, found pre-existing names: [] 181s _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'] 181s _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'] 181s _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'] 181s 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']} 181s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 181s _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'] 181s _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'] 181s 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']} 181s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.label', '_model_site.symop'] 181s _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'] 181s _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]] 181s 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']} 181s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.fract_xyz', '_model_site.label', '_model_site.symop'] 181s _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]] 181s _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, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 181s 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']} 181s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.label', '_model_site.symop'] 181s _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]] 181s _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] 181s 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']} 181s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.radius_bond', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.label', '_model_site.symop'] 181s _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] 181s 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 181s _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] 181s 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']} 181s Adding _model_site.index, found pre-existing names: ['_model_site.radius_bond', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.label', '_model_site.symop', '_model_site.radius_contact'] 181s _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] 181s 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 181s _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] 181s 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']} 181s Adding _model_site.mole_index, found pre-existing names: ['_model_site.radius_bond', '_model_site.fract_xyz', '_model_site.index', '_model_site.cartn_xyz', '_model_site.label', '_model_site.symop', '_model_site.radius_contact'] 181s _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] 181s 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 181s _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] 181s 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']} 181s Fixing item order for [] 181s 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]} 181s **Updated block: 181s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 181s _chemical_formula.weight: is_value False provide_value False value '132.07' 181s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 181s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 181s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 181s _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'] 181s _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]]] 181s _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]]] 181s _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]] 181s _cell.length_a: is_value False provide_value False value '11.520(12)' 181s _cell.length_b: is_value False provide_value False value '11.210(11)' 181s _cell.length_c: is_value False provide_value False value '4.920(5)' 181s _cell.angle_alpha: is_value False provide_value False value '90.00000' 181s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 181s _cell.angle_gamma: is_value False provide_value False value '90.00000' 181s _cell.volume: is_value False provide_value False value '635.3' 181s _cell.formula_units_z: is_value False provide_value False value '4' 181s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 181s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 181s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 181s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 181s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 181s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 181s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 181s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 181s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 181s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 181s Turning [0.74, 0.77, 0.37] into string 181s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 181s Turning [1.99, 2.02, 1.62] into string 181s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 181s _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'] 181s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 181s _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'] 181s _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]] 181s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 181s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 181s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 181s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 181s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 181s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 181s Turning 90.00000000000001 into string 181s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 181s Turning 11.518782234023725 into string 181s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 181s Turning 0.0 into string 181s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 181s Turning 0.0 into string 181s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 181s Turning 1.8523614607226397e-15 into string 181s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 181s Turning 11.21 into string 181s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 181s Turning 0.0 into string 181s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 181s Turning -0.1674987914566007 into string 181s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 181s Turning 6.864145309220915e-16 into string 181s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 181s Turning 4.92 into string 181s _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]] 181s _geom.bond_distance_min: is_value True provide_value False value 0.2 181s Turning 0.2 into string 181s _geom.bond_distance_incr: is_value True provide_value False value 0.2 181s Turning 0.2 into string 181s _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'] 181s _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'] 181s _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]] 181s _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, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 181s _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] 181s 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 181s _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] 181s 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 181s _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] 181s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 181s _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] 181s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 181s 181s _chemical_formula.sum 'C7 H6 O3' 181s _chemical_formula.weight 132.07 181s _space_group.crystal_system monoclinic 181s _space_group.name_H-M_full P_1_21/a_1 181s _space_group.name_Hall -p_2yab 181s loop_ 181s _space_group_symop.operation_xyz 181s _space_group_symop.seitz_matrix 181s _space_group_symop.r 181s _space_group_symop.t 181s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 181s [0.0 1.0 0.0 0.0] 181s [0.0 0.0 1.0 0.0] 181s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 181s [0.0 1.0 0.0] 181s [0.0 0.0 1.0]] [0.0 0.0 0.0] 181s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 181s [0.0 1.0 0.0 0.5] 181s [0.0 0.0 -1.0 0.0] 181s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 181s [0.0 1.0 0.0] 181s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 181s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 181s [0.0 -1.0 0.0 0.0] 181s [0.0 0.0 -1.0 0.0] 181s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 181s [0.0 -1.0 0.0] 181s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 181s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 181s [0.0 -1.0 0.0 0.5] 181s [0.0 0.0 1.0 0.0] 181s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 181s [0.0 -1.0 0.0] 181s [0.0 0.0 1.0]] [0.5 0.5 0.0] 181s _cell.length_a 11.520(12) 181s _cell.length_b 11.210(11) 181s _cell.length_c 4.920(5) 181s _cell.angle_alpha 90.00000 181s _cell.angle_beta 90.8331(5) 181s _cell.angle_gamma 90.00000 181s _cell.volume 635.3 181s _cell.formula_units_Z 4 181s _exptl_crystal.density_diffrn 1.444 181s _exptl_crystal.density_meas 1.234 181s _diffrn_radiation.type 'Cu K\a' 181s loop_ 181s _diffrn_radiation_wavelength.id 181s _diffrn_radiation_wavelength.value 181s lambda1 1.5418 181s loop_ 181s _atom_type.symbol 181s _atom_type.oxidation_number 181s _atom_type.atomic_mass 181s _atom_type.number_in_cell 181s _atom_type.radius_bond 181s _atom_type.radius_contact 181s O 0 15.999 12 0.74 1.99 181s C 0 12.011 28 0.77 2.02 181s H 0 1.008 24 0.37 1.62 181s loop_ 181s _atom_type_scat.symbol 181s _atom_type_scat.dispersion_real 181s _atom_type_scat.dispersion_imag 181s _atom_type_scat.source 181s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 181s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 181s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 181s loop_ 181s _atom_site.label 181s _atom_site.fract_x 181s _atom_site.fract_y 181s _atom_site.fract_z 181s _atom_site.U_iso_or_equiv 181s _atom_site.adp_type 181s _atom_site.occupancy 181s _atom_site.fract_xyz 181s _atom_site.type_symbol 181s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 181s [0.5505 0.6374 0.1605] o 181s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 181s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 181s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 181s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 181s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 181s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 181s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 181s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 181s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 181s loop_ 181s _atom_site_aniso.label 181s _atom_site_aniso.U_11 181s _atom_site_aniso.U_22 181s _atom_site_aniso.U_33 181s _atom_site_aniso.U_12 181s _atom_site_aniso.U_13 181s _atom_site_aniso.U_23 181s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 181s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 181s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 181s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 181s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 181s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 181s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 181s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 181s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 181s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 181s loop_ 181s _refln.index_h 181s _refln.index_k 181s _refln.index_l 181s _refln.F_meas 181s _refln.F_calc 181s 0 0 3 26.557 23.993 181s 0 1 1 33.109 32.058 181s 1 1 1 9.008 6.604 181s _cell.reciprocal_angle_gamma 90.00000000000001 181s _atom_sites_cartn_transform.mat_11 11.518782234023725 181s _atom_sites_cartn_transform.mat_12 0.0 181s _atom_sites_cartn_transform.mat_13 0.0 181s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 181s _atom_sites_cartn_transform.mat_22 11.21 181s _atom_sites_cartn_transform.mat_23 0.0 181s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 181s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 181s _atom_sites_cartn_transform.mat_33 4.92 181s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 181s [1.8523614607226397e-15 11.21 0.0] 181s [-0.1674987914566007 6.864145309220915e-16 181s 4.92]] 181s _geom.bond_distance_min 0.2 181s _geom.bond_distance_incr 0.2 181s loop_ 181s _model_site.label 181s _model_site.symop 181s _model_site.fract_xyz 181s _model_site.Cartn_xyz 181s _model_site.radius_bond 181s _model_site.radius_contact 181s _model_site.index 181s _model_site.mole_index 181s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 181s 7.145254000000001 181s 0.6974519153031418] 0.74 1.99 181s 1 1 181s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 181s 1.3373207997663927] 0.77 2.02 2 1 181s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 181s 1.0595297345050492] 0.74 1.99 3 1 181s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 181s 2.367521003962598] 0.77 2.02 4 1 181s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 181s 3.1084216300868994] 0.77 2.02 5 1 181s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 181s 2.619254829738269] 0.77 2.02 6 1 181s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 181s 2.916996552256705] 0.74 1.99 7 1 181s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 181s 4.075260587062754] 0.77 2.02 8 1 181s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 181s 3.578646787197542] 0.77 2.02 9 1 181s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 181s 4.30139366295928] 0.77 2.02 10 1 181s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 181s 1.0595297345050492] 0.74 1.99 11 2 181s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 181s 2.916996552256705] 0.74 1.99 12 3 181s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 181s 2.367521003962598] 0.77 2.02 13 4 181s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 181s 3.1084216300868994] 0.77 2.02 14 5 181s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 181s 4.075260587062754] 0.77 2.02 15 6 181s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 181s 4.30139366295928] 0.77 2.02 16 7 181s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 181s 3.578646787197542] 0.77 2.02 17 8 181s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 181s 2.619254829738269] 0.77 2.02 18 9 181s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 184s 1.3373207997663927] 0.77 2.02 19 10 . 184s CIF_CORE3.0.06 is a DDLm dictionary 184s Import mode All applied to following frames 184s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 184s TEMPL_ATTR1.4.08 is a DDLm dictionary 184s Import mode All applied to following frames 184s [] 184s Loopable cats:[] 184s Expansion list:{} 184s Expansion cat/obj values: {} 184s Keys for categories{} 184s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 184s COM_VAL1.4.05 is a DDLm dictionary 184s Import mode All applied to following frames 184s [] 184s Loopable cats:[] 184s Expansion list:{} 184s Expansion cat/obj values: {} 184s Keys for categories{} 184s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 184s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 184s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 184s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 184s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 184s Doing full dictionary initialisation 184s Target id: _reflns_shell.d_res_limits 184s Found explicit loop category alias: s for reflns_shell 184s Target id: _cell.reciprocal_vector_b 184s Found explicit loop category alias: c for cell 184s Target id: _refine_diff.density_min 184s Target id: _geom_angle.value 184s Found explicit loop category alias: a for geom_angle 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _refine_ls.f_calc_precision 184s Target id: _space_group.multiplicity 184s Target id: _atom_sites_cartn_transform.matrix 184s Target id: _cell.volume 184s Found explicit loop category alias: c for cell 184s Target id: _atom_site.tensor_beta 184s Found explicit loop category alias: a for atom_site 184s Target id: _reflns.limit_min 184s Found explicit loop category alias: t for reflns 184s Target id: _atom_type_scat.dispersion_real 184s Found explicit loop category alias: q for atom_type_scat 184s Target id: _atom_type_scat.hi_ang_fox_coeffs 184s Found explicit loop category alias: t for atom_type_scat 184s Target id: _model_site.radius_bond 184s Found explicit loop category alias: m for model_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_type 184s Target id: _model_site.fract_xyz 184s Found explicit loop category alias: m for model_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _exptl_crystal_face.hkl 184s Found explicit loop category alias: f for exptl_crystal_face 184s Target id: _atom_sites_cartn_transform.vector 184s Target id: _cell.reciprocal_vector_c 184s Found explicit loop category alias: c for cell 184s Target id: _refln.f_calc 184s Target id: _cell.metric_tensor 184s Found explicit loop category alias: c for cell 184s Target id: _atom_sites_cartn_transform.mat_13 184s Target id: _display_colour.rgb 184s Found explicit loop category alias: c for display_colour 184s Target id: _diffrn_refln.hkl 184s Found explicit loop category alias: a for diffrn_refln 184s Target id: _geom_hbond.distance_da 184s Found explicit loop category alias: g for geom_hbond 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _diffrn_orient_matrix.ubij 184s Found explicit loop category alias: o for diffrn_orient_matrix 184s Target id: _atom_sites_fract_transform.vector 184s Found explicit loop category alias: t for atom_sites_fract_transform 184s Target id: _model_site.adp_matrix_beta 184s Found explicit loop category alias: m for model_site 184s Set sub_subject to atom_site 184s Set sub_subject to space_group_symop 184s Target id: _atom_type.number_in_cell 184s Found explicit loop category alias: t for atom_type 184s Target id: _refine_diff.density_max 184s Target id: _model_site.type_symbol 184s Target id: _refln.d_spacing 184s Target id: _exptl_crystal.density_diffrn 184s Target id: _atom_sites_cartn_transform.mat_11 184s Target id: _geom_bond.distance 184s Found explicit loop category alias: b for geom_bond 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _cell.reciprocal_orthogonal_matrix 184s Target id: _space_group_symop.rt 184s Target id: _reflns.limit_max 184s Found explicit loop category alias: t for reflns 184s Target id: _atom_type_scat.dispersion_imag 184s Found explicit loop category alias: q for atom_type_scat 184s Target id: _cell.reciprocal_metric_tensor 184s Found explicit loop category alias: c for cell 184s Target id: _atom_sites_cartn_transform.mat_21 184s Target id: _refln.intensity_calc 184s Target id: _cell.reciprocal_angle_gamma 184s Found explicit loop category alias: c for cell 184s Target id: _refln.phase_calc 184s Target id: _refln.f_complex 184s Found explicit loop category alias: r for refln 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_type_scat 184s Target id: _exptl_crystal.colour 184s Target id: _diffrn_standard_refln.hkl 184s Found explicit loop category alias: d for diffrn_standard_refln 184s Target id: _refine_ls.r_factor_all 184s Target id: _atom_sites_fract_transform.matrix 184s Found explicit loop category alias: a for atom_sites_fract_transform 184s Target id: _atom_type.radius_contact 184s Target id: _space_group_symop.id 184s Target id: _refln.b_calc 184s Target id: _refine_diff.density_rms 184s Target id: _cell.orthogonal_matrix 184s Found explicit loop category alias: c for cell 184s Target id: _cell.vector_c 184s Target id: _diffrn_reflns_transf_matrix.tij 184s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 184s Target id: _atom_site.cartn_xyz 184s Found explicit loop category alias: a for atom_site 184s Target id: _geom_hbond.distance_dh 184s Found explicit loop category alias: g for geom_hbond 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _diffrn_reflns.limit_max 184s Found explicit loop category alias: t for diffrn_reflns 184s Target id: _refln.b_meas 184s Target id: _cell.convert_uij_to_betaij 184s Found explicit loop category alias: c for cell 184s Target id: _cell.vector_a 184s Target id: _atom_site_aniso.type_symbol 184s Target id: _atom_type_scat.cromer_mann_coeffs 184s Found explicit loop category alias: t for atom_type_scat 184s Target id: geom_contact 184s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 184s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range1 = range(len(ciffile[__pycitems[0]])) 184s for __pi1 in __loop_range1: 184s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 184s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 184s 184s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range2 = range(len(ciffile[__pycitems[0]])) 184s for __pi2 in __loop_range2: 184s if ciffile["_model_site.symop"][__pi2]!='1_555': 184s continue 184s 184s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 184s 184s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 184s 184s label = ciffile["_model_site.label"][__pi2] 184s 184s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_space_group_symop.id'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range3 = range(len(ciffile[__pycitems[0]])) 184s for ns in __loop_range3: 184s 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]) 184s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 184s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 184s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 184s tran = list( StarList([i,j,k])) 184s bxyz = drel_runtime.drel_add(axyz,tran) 184s 184s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 184s 184s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 184s 184s if dradc: 184s continue 184s 184s 184s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 184s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 184s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 184s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 184s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 184s 184s 184s 184s 184s 184s 184s 184s 184s 184s 184s 184s 184s Target id: _atom_sites_cartn_transform.mat_32 184s Target id: _atom_site.type_symbol 184s Target id: _refln.a_meas 184s Target id: _cell.atomic_mass 184s Target id: _refln.f_meas_su 184s Target id: _cell.convert_uiso_to_uij 184s Found explicit loop category alias: c for cell 184s Target id: _cell.reciprocal_angle_beta 184s Found explicit loop category alias: c for cell 184s Target id: _atom_site.fract_xyz 184s Found explicit loop category alias: a for atom_site 184s Target id: _atom_site.site_symmetry_multiplicity 184s Found explicit loop category alias: a for atom_site 184s Target id: _atom_type.key 184s Target id: _space_group_symop.t 184s Target id: _space_group.crystal_system 184s Target id: geom_bond 184s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 184s dmin = ciffile['_geom.bond_distance_min'] 184s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range1 = range(len(ciffile[__pycitems[0]])) 184s for i in __loop_range1: 184s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 184s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range2 = range(len(ciffile[__pycitems[0]])) 184s for j in __loop_range2: 184s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 184s continue 184s 184s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 184s 184s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 184s continue 184s 184s 184s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 184s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 184s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 184s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 184s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 184s 184s 184s 184s 184s 184s 184s Target id: _atom_site_aniso.matrix_u 184s Found explicit loop category alias: a for atom_site_aniso 184s Target id: _cell.reciprocal_length_a 184s Target id: _refln.f_squared_calc 184s Target id: _space_group_symop.r 184s Target id: _cell.reciprocal_length_b 184s Target id: _refln.a_calc 184s Target id: _atom_type_scat.dispersion 184s Found explicit loop category alias: s for atom_type_scat 184s Target id: _geom_contact.distance 184s Found explicit loop category alias: c for geom_contact 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _cell.vector_b 184s Target id: geom_torsion 184s Syntax error at position 1410, line 15887 token =, value = 184s Surrounding text: .atom_site_label_1 = m1.label 184s .atom_site_label_2 *= m2.label 184s .atom_site_label_3 = m3.label 184s 184s Syntax error in method for geom_torsion; leaving as is 184s ("", 'SyntaxError()') 184s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 184s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 184s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 184s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 184s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 184s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 184s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 184s tok = call_errorfunc(self.errorfunc, errtoken, self) 184s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 184s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 184s r = errorfunc(token) 184s ^^^^^^^^^^^^^^^^ 184s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 184s raise SyntaxError 184s None 184s Target id: _atom_sites_cartn_transform.mat_33 184s Target id: _cell.reciprocal_length_c 184s Target id: _atom_sites_cartn_transform.mat_23 184s Target id: _diffrn_orient_refln.hkl 184s Found explicit loop category alias: a for diffrn_orient_refln 184s Target id: model_site 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_type 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_type 184s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 184s atomlist = list() 184s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_atom_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range1 = range(len(ciffile[__pycitems[0]])) 184s for __pi1 in __loop_range1: 184s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 184s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 184s 184s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 184s 184s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 184s 184s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 184s 184s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 184s 184s 184s molelist = list() 184s dmin = ciffile['_geom.bond_distance_min'] 184s m = 0 184s n = 0 184s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 184s if m1!=0: 184s continue 184s 184s m = drel_runtime.aug_add(m,1) 184s 184s n = drel_runtime.aug_add(n,1) 184s 184s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 184s 184s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 184s 184s while True: 184s connect = "no" 184s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 184s if m2!=m: 184s continue 184s 184s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 184s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 184s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_space_group_symop.id'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range2 = range(len(ciffile[__pycitems[0]])) 184s for ns in __loop_range2: 184s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 184s bxyz,tran = Closest( axyz,a2,ciffile) 184s 184s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 184s 184s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 184s 184s if d>dmin and d %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_atom_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range1 = range(len(ciffile[__pycitems[0]])) 184s for __pi1 in __loop_range1: 184s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 184s if type not in typelist: 184s typelist = drel_runtime.aug_append(typelist,type) 184s 184s 184s 184s for type in copy(typelist): 184s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 184s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 184s 184s 184s 184s Target id: _geom_hbond.angle_dha 184s Found explicit loop category alias: a for geom_hbond 184s Found category used as item tag: subscribing 184s Set sub_subject to atom_site 184s Target id: _refln.f_squared_meas 184s Target id: _atom_sites_cartn_transform.mat_12 184s Target id: _cell_measurement_refln.hkl 184s Found explicit loop category alias: c for cell_measurement_refln 184s Target id: geom_angle 184s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 184s dmin = ciffile['_geom.bond_distance_min'] 184s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range1 = range(len(ciffile[__pycitems[0]])) 184s for i in __loop_range1: 184s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 184s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range2 = range(len(ciffile[__pycitems[0]])) 184s for j in __loop_range2: 184s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 184s continue 184s 184s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 184s 184s d1 = numpy.linalg.norm( v1) 184s 184s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 184s continue 184s 184s 184s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 184s 184s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 184s print('names in cat = %s' % repr(__pyallitems)) 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('names in cat -> %s' % repr(__pycitems)) 184s if len(__pycitems)==0: 184s __pydummy = ciffile['_model_site.label'] 184s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 184s print('After category creation, names in cat ->' + repr(__pycitems)) 184s 184s __loop_range3 = range(len(ciffile[__pycitems[0]])) 184s __loop_range3 = [a for a in __loop_range3 if a > j] 184s for k in __loop_range3: 184s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 184s continue 184s 184s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 184s 184s d2 = numpy.linalg.norm( v2) 184s 184s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 184s continue 184s 184s 184s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 184s 184s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 184s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 184s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 184s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 184s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 184s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 184s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 184s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 184s 184s 184s 184s 184s 184s 184s 185s 185s Target id: _refln.f_meas 185s Target id: _cell.reciprocal_angle_alpha 185s Found explicit loop category alias: c for cell 185s Target id: _refln.f_squared_meas_su 185s Target id: _space_group_symop.seitz_matrix 185s Target id: _exptl_crystal.f_000 185s Target id: _refln.form_factor_table 185s Found explicit loop category alias: r for refln 185s Target id: _model_site.adp_eigen_system 185s Target id: _model_site.radius_contact 185s Found explicit loop category alias: m for model_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_type 185s Target id: _atom_sites_cartn_transform.mat_31 185s Target id: _cell.reciprocal_vector_a 185s Found explicit loop category alias: c for cell 185s Target id: _geom_hbond.distance_ha 185s Found explicit loop category alias: g for geom_hbond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s 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 }"] 185s 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 }'] 185s 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 }"] 185s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 185s 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 }'] 185s 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 }"] 185s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 185s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 185s def SymKey (s,ciffile): 185s if s=='.': 185s n = 1 185s 185s else: 185s n = int( s[0]) 185s 185s SymKey = n 185s 185s 185s return SymKey 185s 185s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 185s def SeitzFromJones (j,ciffile): 185s joneschrs = "123456xyz/,+- " 185s 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') 185s 185s axis = 0 185s 185s sign = 1 185s 185s inum = 0 185s 185s for i in range(0,numpy.subtract(len( j),1)+1,1): 185s c = j[i] 185s if c not in joneschrs: 185s print( 'illegal char in symmetry xyz') 185s 185s 185s if c==' ': 185s continue 185s 185s 185s if c==',': 185s axis = drel_runtime.aug_add(axis,1) 185s inum = 0 185s 185s sign = 1 185s 185s 185s elif c=='+': 185s sign = drel_runtime.drel_dot(+1,1) 185s 185s elif c=='-': 185s sign = drel_runtime.drel_dot(-1,1) 185s 185s elif c=='x': 185s s[axis,0] = sign 185s 185s elif c=='y': 185s s[axis,1] = sign 185s 185s elif c=='z': 185s s[axis,2] = sign 185s 185s else: 185s if inum==0: 185s m = int( c) 185s 185s if inum==1 and c!='/': 185s print( 'illegal num in symmetry xyz') 185s 185s 185s if inum==2: 185s n = int( c) 185s if n==5: 185s print( 'illegal translation in symmetry xyz') 185s 185s 185s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 185s 185s sign = 1 185s 185s 185s 185s inum = drel_runtime.aug_add(inum,1) 185s 185s 185s 185s 185s 185s SeitzFromJones = s 185s 185s 185s return SeitzFromJones 185s 185s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 185s def Symop (n,t,ciffile): 185s d = drel_runtime.drel_add(t,5) 185s 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])) 185s 185s 185s return Symop 185s 185s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 185s def AtomType (s,ciffile): 185s m = len( s) 185s n = 1 185s 185s if m>1 and s[1] not in '0123456789': 185s n = 2 185s 185s 185s if m>2 and s[2] in '+-': 185s n = 3 185s 185s 185s if m>3 and s[3] in '+-': 185s n = 4 185s 185s 185s AtomType = s[0:n] 185s 185s 185s return AtomType 185s 185s Set sub_subject to space_group_symop 185s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 185s def SymEquiv (c,x,ciffile): 185s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 185s 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)) 185s 185s 185s return SymEquiv 185s 185s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 185s def SymLat (s,ciffile): 185s if s[0]==' ': 185s v = StarList([5,5,5]) 185s 185s else: 185s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 185s 185s SymLat = numpy.subtract(v,5) 185s 185s 185s return SymLat 185s 185s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 185s def Closest (v,w,ciffile): 185s d = numpy.subtract(v,w) 185s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 185s 185s Closest = list( [drel_runtime.drel_add(v,t),t]) 185s 185s 185s return Closest 185s 185s _cell.volume: is_value False provide_value False value '635.3' 185s All recursive calls will set allow_defaults to False 185s Recursion watch: call stack: ['_cell.volume'] 185s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 185s Executing function for _cell.volume: 185s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 186s .Aliases for _cell.vector_a: [] 186s Executing function for _cell.vector_a: 186s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 186s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 186s Executing function for _cell.orthogonal_matrix: 186s _cell.length_a: is_value False provide_value True value '11.520(12)' 186s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 186s Multiply 11.52 and 0.9998942911478927 186s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 186s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 186s Executing function for _cell.reciprocal_angle_gamma: 186s _cell.angle_alpha: is_value False provide_value True value '90.00000' 186s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 186s Multiply 6.123233995736766e-17 and -0.014539825647274367 186s _cell.angle_gamma: is_value False provide_value True value '90.00000' 186s _cell.angle_alpha: is_value False provide_value True value '90.00000' 186s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 186s Multiply 1.0 and 0.9998942911478927 186s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 186s Multiply 11.518782234023725 and 1.0 186s _cell.length_a: is_value False provide_value True value '11.520(12)' 186s Multiply -1 and 11.52 186s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 186s Multiply -11.52 and 0.9998942911478927 186s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 186s Multiply -11.518782234023725 and -1.6081226496766364e-16 186s _cell.length_b: is_value False provide_value True value '11.210(11)' 186s _cell.angle_alpha: is_value False provide_value True value '90.00000' 186s Multiply 11.21 and 1.0 186s _cell.length_a: is_value False provide_value True value '11.520(12)' 186s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 186s Multiply 11.52 and -0.014539825647274367 186s _cell.length_b: is_value False provide_value True value '11.210(11)' 186s _cell.angle_alpha: is_value False provide_value True value '90.00000' 186s Multiply 11.21 and 6.123233995736766e-17 186s _cell.length_c: is_value False provide_value True value '4.920(5)' 186s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 186s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 186s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 186s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 186s Aliases for _cell.vector_b: [] 186s Executing function for _cell.vector_b: 186s _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]] 186s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 186s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 186s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 186s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 186s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 186s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 186s Executing function for _cell.vector_c: 186s _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]] 186s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 186s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 186s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 186s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 186s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 186s Set _cell.volume to derived value 635.2977003095574 186s Result: 635.2977003095574 Target: '635.3' 186s CIF_CORE3.0.06 is a DDLm dictionary 186s Import mode All applied to following frames 187s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 187s TEMPL_ATTR1.4.08 is a DDLm dictionary 187s Import mode All applied to following frames 187s [] 187s Loopable cats:[] 187s Expansion list:{} 187s Expansion cat/obj values: {} 187s Keys for categories{} 187s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 187s COM_VAL1.4.05 is a DDLm dictionary 187s Import mode All applied to following frames 187s [] 187s Loopable cats:[] 187s Expansion list:{} 187s Expansion cat/obj values: {} 187s Keys for categories{} 187s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 187s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 187s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 187s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 187s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 187s Doing full dictionary initialisation 187s Target id: _reflns_shell.d_res_limits 187s Found explicit loop category alias: s for reflns_shell 187s Target id: _cell.reciprocal_vector_b 187s Found explicit loop category alias: c for cell 187s Target id: _refine_diff.density_min 187s Target id: _geom_angle.value 187s Found explicit loop category alias: a for geom_angle 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_site 187s Target id: _refine_ls.f_calc_precision 187s Target id: _space_group.multiplicity 187s Target id: _atom_sites_cartn_transform.matrix 187s Target id: _cell.volume 187s Found explicit loop category alias: c for cell 187s Target id: _atom_site.tensor_beta 187s Found explicit loop category alias: a for atom_site 187s Target id: _reflns.limit_min 187s Found explicit loop category alias: t for reflns 187s Target id: _atom_type_scat.dispersion_real 187s Found explicit loop category alias: q for atom_type_scat 187s Target id: _atom_type_scat.hi_ang_fox_coeffs 187s Found explicit loop category alias: t for atom_type_scat 187s Target id: _model_site.radius_bond 187s Found explicit loop category alias: m for model_site 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_type 187s Target id: _model_site.fract_xyz 187s Found explicit loop category alias: m for model_site 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_site 187s Target id: _exptl_crystal_face.hkl 187s Found explicit loop category alias: f for exptl_crystal_face 187s Target id: _atom_sites_cartn_transform.vector 187s Target id: _cell.reciprocal_vector_c 187s Found explicit loop category alias: c for cell 187s Target id: _refln.f_calc 187s Target id: _cell.metric_tensor 187s Found explicit loop category alias: c for cell 187s Target id: _atom_sites_cartn_transform.mat_13 187s Target id: _display_colour.rgb 187s Found explicit loop category alias: c for display_colour 187s Target id: _diffrn_refln.hkl 187s Found explicit loop category alias: a for diffrn_refln 187s Target id: _geom_hbond.distance_da 187s Found explicit loop category alias: g for geom_hbond 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_site 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_site 187s Target id: _diffrn_orient_matrix.ubij 187s Found explicit loop category alias: o for diffrn_orient_matrix 187s Target id: _atom_sites_fract_transform.vector 187s Found explicit loop category alias: t for atom_sites_fract_transform 187s Target id: _model_site.adp_matrix_beta 187s Found explicit loop category alias: m for model_site 187s Set sub_subject to atom_site 187s Set sub_subject to space_group_symop 187s Target id: _atom_type.number_in_cell 187s Found explicit loop category alias: t for atom_type 187s Target id: _refine_diff.density_max 187s Target id: _model_site.type_symbol 187s Target id: _refln.d_spacing 187s Target id: _exptl_crystal.density_diffrn 187s Target id: _atom_sites_cartn_transform.mat_11 187s Target id: _geom_bond.distance 187s Found explicit loop category alias: b for geom_bond 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_site 187s Target id: _cell.reciprocal_orthogonal_matrix 187s Target id: _space_group_symop.rt 187s Target id: _reflns.limit_max 187s Found explicit loop category alias: t for reflns 187s Target id: _atom_type_scat.dispersion_imag 187s Found explicit loop category alias: q for atom_type_scat 187s Target id: _cell.reciprocal_metric_tensor 187s Found explicit loop category alias: c for cell 187s Target id: _atom_sites_cartn_transform.mat_21 187s Target id: _refln.intensity_calc 187s Target id: _cell.reciprocal_angle_gamma 187s Found explicit loop category alias: c for cell 187s Target id: _refln.phase_calc 187s Target id: _refln.f_complex 187s Found explicit loop category alias: r for refln 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_type_scat 187s Target id: _exptl_crystal.colour 187s Target id: _diffrn_standard_refln.hkl 187s Found explicit loop category alias: d for diffrn_standard_refln 187s Target id: _refine_ls.r_factor_all 187s Target id: _atom_sites_fract_transform.matrix 187s Found explicit loop category alias: a for atom_sites_fract_transform 187s Target id: _atom_type.radius_contact 187s Target id: _space_group_symop.id 187s Target id: _refln.b_calc 187s Target id: _refine_diff.density_rms 187s Target id: _cell.orthogonal_matrix 187s Found explicit loop category alias: c for cell 187s Target id: _cell.vector_c 187s Target id: _diffrn_reflns_transf_matrix.tij 187s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 187s Target id: _atom_site.cartn_xyz 187s Found explicit loop category alias: a for atom_site 187s Target id: _geom_hbond.distance_dh 187s Found explicit loop category alias: g for geom_hbond 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_site 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_site 187s Target id: _diffrn_reflns.limit_max 187s Found explicit loop category alias: t for diffrn_reflns 187s Target id: _refln.b_meas 187s Target id: _cell.convert_uij_to_betaij 187s Found explicit loop category alias: c for cell 187s Target id: _cell.vector_a 187s Target id: _atom_site_aniso.type_symbol 187s Target id: _atom_type_scat.cromer_mann_coeffs 187s Found explicit loop category alias: t for atom_type_scat 187s Target id: geom_contact 187s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 187s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 187s print('names in cat = %s' % repr(__pyallitems)) 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('names in cat -> %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_model_site.label'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range1 = range(len(ciffile[__pycitems[0]])) 187s for __pi1 in __loop_range1: 187s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 187s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 187s 187s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 187s print('names in cat = %s' % repr(__pyallitems)) 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('names in cat -> %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_model_site.label'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range2 = range(len(ciffile[__pycitems[0]])) 187s for __pi2 in __loop_range2: 187s if ciffile["_model_site.symop"][__pi2]!='1_555': 187s continue 187s 187s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 187s 187s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 187s 187s label = ciffile["_model_site.label"][__pi2] 187s 187s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 187s print('names in cat = %s' % repr(__pyallitems)) 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('names in cat -> %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_space_group_symop.id'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range3 = range(len(ciffile[__pycitems[0]])) 187s for ns in __loop_range3: 187s 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]) 187s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 187s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 187s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 187s tran = list( StarList([i,j,k])) 187s bxyz = drel_runtime.drel_add(axyz,tran) 187s 187s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 187s 187s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 187s 187s if dradc: 187s continue 187s 187s 187s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 187s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 187s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 187s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 187s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 187s 187s 187s 187s 187s 187s 187s 187s 187s 187s 187s 187s 187s Target id: _atom_sites_cartn_transform.mat_32 187s Target id: _atom_site.type_symbol 187s Target id: _refln.a_meas 187s Target id: _cell.atomic_mass 187s Target id: _refln.f_meas_su 187s Target id: _cell.convert_uiso_to_uij 187s Found explicit loop category alias: c for cell 187s Target id: _cell.reciprocal_angle_beta 187s Found explicit loop category alias: c for cell 187s Target id: _atom_site.fract_xyz 187s Found explicit loop category alias: a for atom_site 187s Target id: _atom_site.site_symmetry_multiplicity 187s Found explicit loop category alias: a for atom_site 187s Target id: _atom_type.key 187s Target id: _space_group_symop.t 187s Target id: _space_group.crystal_system 187s Target id: geom_bond 187s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 187s dmin = ciffile['_geom.bond_distance_min'] 187s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 187s print('names in cat = %s' % repr(__pyallitems)) 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('names in cat -> %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_model_site.label'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range1 = range(len(ciffile[__pycitems[0]])) 187s for i in __loop_range1: 187s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 187s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 187s print('names in cat = %s' % repr(__pyallitems)) 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('names in cat -> %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_model_site.label'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range2 = range(len(ciffile[__pycitems[0]])) 187s for j in __loop_range2: 187s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 187s continue 187s 187s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 187s 187s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 187s continue 187s 187s 187s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 187s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 187s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 187s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 187s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 187s 187s 187s 187s 187s 187s 187s Target id: _atom_site_aniso.matrix_u 187s Found explicit loop category alias: a for atom_site_aniso 187s Target id: _cell.reciprocal_length_a 187s Target id: _refln.f_squared_calc 187s Target id: _space_group_symop.r 187s Target id: _cell.reciprocal_length_b 187s Target id: _refln.a_calc 187s Target id: _atom_type_scat.dispersion 187s Found explicit loop category alias: s for atom_type_scat 187s Target id: _geom_contact.distance 187s Found explicit loop category alias: c for geom_contact 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_site 187s Target id: _cell.vector_b 187s Target id: geom_torsion 187s Syntax error at position 1410, line 21941 token =, value = 187s Surrounding text: .atom_site_label_1 = m1.label 187s .atom_site_label_2 *= m2.label 187s .atom_site_label_3 = m3.label 187s 187s Syntax error in method for geom_torsion; leaving as is 187s ("", 'SyntaxError()') 187s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 187s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 187s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 187s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 187s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 187s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 187s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 187s tok = call_errorfunc(self.errorfunc, errtoken, self) 187s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 187s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 187s r = errorfunc(token) 187s ^^^^^^^^^^^^^^^^ 187s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 187s raise SyntaxError 187s None 187s Target id: _atom_sites_cartn_transform.mat_33 187s Target id: _cell.reciprocal_length_c 187s Target id: _atom_sites_cartn_transform.mat_23 187s Target id: _diffrn_orient_refln.hkl 187s Found explicit loop category alias: a for diffrn_orient_refln 187s Target id: model_site 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_type 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_type 187s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 187s atomlist = list() 187s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 187s print('names in cat = %s' % repr(__pyallitems)) 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('names in cat -> %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_atom_site.label'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range1 = range(len(ciffile[__pycitems[0]])) 187s for __pi1 in __loop_range1: 187s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 187s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 187s 187s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 187s 187s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 187s 187s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 187s 187s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 187s 187s 187s molelist = list() 187s dmin = ciffile['_geom.bond_distance_min'] 187s m = 0 187s n = 0 187s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 187s if m1!=0: 187s continue 187s 187s m = drel_runtime.aug_add(m,1) 187s 187s n = drel_runtime.aug_add(n,1) 187s 187s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 187s 187s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 187s 187s while True: 187s connect = "no" 187s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 187s if m2!=m: 187s continue 187s 187s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 187s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 187s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 187s print('names in cat = %s' % repr(__pyallitems)) 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('names in cat -> %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_space_group_symop.id'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range2 = range(len(ciffile[__pycitems[0]])) 187s for ns in __loop_range2: 187s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 187s bxyz,tran = Closest( axyz,a2,ciffile) 187s 187s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 187s 187s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 187s 187s if d>dmin and d %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_atom_site.label'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range1 = range(len(ciffile[__pycitems[0]])) 187s for __pi1 in __loop_range1: 187s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 187s if type not in typelist: 187s typelist = drel_runtime.aug_append(typelist,type) 187s 187s 187s 187s for type in copy(typelist): 187s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 187s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 187s 187s 187s 187s Target id: _geom_hbond.angle_dha 187s Found explicit loop category alias: a for geom_hbond 187s Found category used as item tag: subscribing 187s Set sub_subject to atom_site 187s Target id: _refln.f_squared_meas 187s Target id: _atom_sites_cartn_transform.mat_12 187s Target id: _cell_measurement_refln.hkl 187s Found explicit loop category alias: c for cell_measurement_refln 187s Target id: geom_angle 187s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 187s dmin = ciffile['_geom.bond_distance_min'] 187s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 187s print('names in cat = %s' % repr(__pyallitems)) 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('names in cat -> %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_model_site.label'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range1 = range(len(ciffile[__pycitems[0]])) 187s for i in __loop_range1: 187s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 187s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 187s print('names in cat = %s' % repr(__pyallitems)) 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('names in cat -> %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_model_site.label'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range2 = range(len(ciffile[__pycitems[0]])) 187s for j in __loop_range2: 187s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 187s continue 187s 187s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 187s 187s d1 = numpy.linalg.norm( v1) 187s 187s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 187s continue 187s 187s 187s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 187s 187s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 187s print('names in cat = %s' % repr(__pyallitems)) 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('names in cat -> %s' % repr(__pycitems)) 187s if len(__pycitems)==0: 187s __pydummy = ciffile['_model_site.label'] 187s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 187s print('After category creation, names in cat ->' + repr(__pycitems)) 187s 187s __loop_range3 = range(len(ciffile[__pycitems[0]])) 187s __loop_range3 = [a for a in __loop_range3 if a > j] 187s for k in __loop_range3: 187s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 187s continue 187s 187s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 187s 187s d2 = numpy.linalg.norm( v2) 187s 187s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 187s continue 187s 187s 187s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 187s 187s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 187s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 187s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 187s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 187s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 187s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 187s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 187s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 187s 187s 187s 187s 187s 187s 187s 188s 188s Target id: _refln.f_meas 188s Target id: _cell.reciprocal_angle_alpha 188s Found explicit loop category alias: c for cell 188s Target id: _refln.f_squared_meas_su 188s Target id: _space_group_symop.seitz_matrix 188s Target id: _exptl_crystal.f_000 188s Target id: _refln.form_factor_table 188s Found explicit loop category alias: r for refln 188s Target id: _model_site.adp_eigen_system 188s Target id: _model_site.radius_contact 188s Found explicit loop category alias: m for model_site 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_type 188s Target id: _atom_sites_cartn_transform.mat_31 188s Target id: _cell.reciprocal_vector_a 188s Found explicit loop category alias: c for cell 188s Target id: _geom_hbond.distance_ha 188s Found explicit loop category alias: g for geom_hbond 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s 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 }"] 188s 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 }'] 188s 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 }"] 188s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 188s 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 }'] 188s 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 }"] 188s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 188s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 188s def SymKey (s,ciffile): 188s if s=='.': 188s n = 1 188s 188s else: 188s n = int( s[0]) 188s 188s SymKey = n 188s 188s 188s return SymKey 188s 188s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 188s def SeitzFromJones (j,ciffile): 188s joneschrs = "123456xyz/,+- " 188s 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') 188s 188s axis = 0 188s 188s sign = 1 188s 188s inum = 0 188s 188s for i in range(0,numpy.subtract(len( j),1)+1,1): 188s c = j[i] 188s if c not in joneschrs: 188s print( 'illegal char in symmetry xyz') 188s 188s 188s if c==' ': 188s continue 188s 188s 188s if c==',': 188s axis = drel_runtime.aug_add(axis,1) 188s inum = 0 188s 188s sign = 1 188s 188s 188s elif c=='+': 188s sign = drel_runtime.drel_dot(+1,1) 188s 188s elif c=='-': 188s sign = drel_runtime.drel_dot(-1,1) 188s 188s elif c=='x': 188s s[axis,0] = sign 188s 188s elif c=='y': 188s s[axis,1] = sign 188s 188s elif c=='z': 188s s[axis,2] = sign 188s 188s else: 188s if inum==0: 188s m = int( c) 188s 188s if inum==1 and c!='/': 188s print( 'illegal num in symmetry xyz') 188s 188s 188s if inum==2: 188s n = int( c) 188s if n==5: 188s print( 'illegal translation in symmetry xyz') 188s 188s 188s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 188s 188s sign = 1 188s 188s 188s 188s inum = drel_runtime.aug_add(inum,1) 188s 188s 188s 188s 188s 188s SeitzFromJones = s 188s 188s 188s return SeitzFromJones 188s 188s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 188s def Symop (n,t,ciffile): 188s d = drel_runtime.drel_add(t,5) 188s 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])) 188s 188s 188s return Symop 188s 188s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 188s def AtomType (s,ciffile): 188s m = len( s) 188s n = 1 188s 188s if m>1 and s[1] not in '0123456789': 188s n = 2 188s 188s 188s if m>2 and s[2] in '+-': 188s n = 3 188s 188s 188s if m>3 and s[3] in '+-': 188s n = 4 188s 188s 188s AtomType = s[0:n] 188s 188s 188s return AtomType 188s 188s Set sub_subject to space_group_symop 188s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 188s def SymEquiv (c,x,ciffile): 188s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 188s 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)) 188s 188s 188s return SymEquiv 188s 188s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 188s def SymLat (s,ciffile): 188s if s[0]==' ': 188s v = StarList([5,5,5]) 188s 188s else: 188s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 188s 188s SymLat = numpy.subtract(v,5) 188s 188s 188s return SymLat 188s 188s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 188s def Closest (v,w,ciffile): 188s d = numpy.subtract(v,w) 188s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 188s 188s Closest = list( [drel_runtime.drel_add(v,t),t]) 188s 188s 188s return Closest 188s 188s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 188s All recursive calls will set allow_defaults to False 188s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 189s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])]. 189s Executing function for _exptl_crystal.density_diffrn: 189s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 189s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 189s Executing function for _cell.atomic_mass: 189s names in cat = {'_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.key', '_atom_type.radius_contact', '_atom_type_scat.dispersion_real', '_atom_type.description', '_atom_type.number_in_cell', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_c'} 189s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 189s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 189s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 189s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 189s Multiply 12.0 and 15.999 189s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 189s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 189s Multiply 28.0 and 12.011 189s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 189s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 189s Multiply 24.0 and 1.008 189s Set _cell.atomic_mass to derived value 552.488 189s Multiply 1.6605 and 552.488 189s _cell.volume: is_value False provide_value True value '635.3' 189s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 189s Result: 1.4440521391468601 Target: '1.444' 189s CIF_CORE3.0.06 is a DDLm dictionary 189s Import mode All applied to following frames 190s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 190s TEMPL_ATTR1.4.08 is a DDLm dictionary 190s Import mode All applied to following frames 190s [] 190s Loopable cats:[] 190s Expansion list:{} 190s Expansion cat/obj values: {} 190s Keys for categories{} 190s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 190s COM_VAL1.4.05 is a DDLm dictionary 190s Import mode All applied to following frames 190s [] 190s Loopable cats:[] 190s Expansion list:{} 190s Expansion cat/obj values: {} 190s Keys for categories{} 190s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 190s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 190s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 190s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 190s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 190s Doing full dictionary initialisation 190s Target id: _reflns_shell.d_res_limits 190s Found explicit loop category alias: s for reflns_shell 190s Target id: _cell.reciprocal_vector_b 190s Found explicit loop category alias: c for cell 190s Target id: _refine_diff.density_min 190s Target id: _geom_angle.value 190s Found explicit loop category alias: a for geom_angle 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _refine_ls.f_calc_precision 190s Target id: _space_group.multiplicity 190s Target id: _atom_sites_cartn_transform.matrix 190s Target id: _cell.volume 190s Found explicit loop category alias: c for cell 190s Target id: _atom_site.tensor_beta 190s Found explicit loop category alias: a for atom_site 190s Target id: _reflns.limit_min 190s Found explicit loop category alias: t for reflns 190s Target id: _atom_type_scat.dispersion_real 190s Found explicit loop category alias: q for atom_type_scat 190s Target id: _atom_type_scat.hi_ang_fox_coeffs 190s Found explicit loop category alias: t for atom_type_scat 190s Target id: _model_site.radius_bond 190s Found explicit loop category alias: m for model_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_type 190s Target id: _model_site.fract_xyz 190s Found explicit loop category alias: m for model_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _exptl_crystal_face.hkl 190s Found explicit loop category alias: f for exptl_crystal_face 190s Target id: _atom_sites_cartn_transform.vector 190s Target id: _cell.reciprocal_vector_c 190s Found explicit loop category alias: c for cell 190s Target id: _refln.f_calc 190s Target id: _cell.metric_tensor 190s Found explicit loop category alias: c for cell 190s Target id: _atom_sites_cartn_transform.mat_13 190s Target id: _display_colour.rgb 190s Found explicit loop category alias: c for display_colour 190s Target id: _diffrn_refln.hkl 190s Found explicit loop category alias: a for diffrn_refln 190s Target id: _geom_hbond.distance_da 190s Found explicit loop category alias: g for geom_hbond 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _diffrn_orient_matrix.ubij 190s Found explicit loop category alias: o for diffrn_orient_matrix 190s Target id: _atom_sites_fract_transform.vector 190s Found explicit loop category alias: t for atom_sites_fract_transform 190s Target id: _model_site.adp_matrix_beta 190s Found explicit loop category alias: m for model_site 190s Set sub_subject to atom_site 190s Set sub_subject to space_group_symop 190s Target id: _atom_type.number_in_cell 190s Found explicit loop category alias: t for atom_type 190s Target id: _refine_diff.density_max 190s Target id: _model_site.type_symbol 190s Target id: _refln.d_spacing 190s Target id: _exptl_crystal.density_diffrn 190s Target id: _atom_sites_cartn_transform.mat_11 190s Target id: _geom_bond.distance 190s Found explicit loop category alias: b for geom_bond 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _cell.reciprocal_orthogonal_matrix 190s Target id: _space_group_symop.rt 190s Target id: _reflns.limit_max 190s Found explicit loop category alias: t for reflns 190s Target id: _atom_type_scat.dispersion_imag 190s Found explicit loop category alias: q for atom_type_scat 190s Target id: _cell.reciprocal_metric_tensor 190s Found explicit loop category alias: c for cell 190s Target id: _atom_sites_cartn_transform.mat_21 190s Target id: _refln.intensity_calc 190s Target id: _cell.reciprocal_angle_gamma 190s Found explicit loop category alias: c for cell 190s Target id: _refln.phase_calc 190s Target id: _refln.f_complex 190s Found explicit loop category alias: r for refln 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_type_scat 190s Target id: _exptl_crystal.colour 190s Target id: _diffrn_standard_refln.hkl 190s Found explicit loop category alias: d for diffrn_standard_refln 190s Target id: _refine_ls.r_factor_all 190s Target id: _atom_sites_fract_transform.matrix 190s Found explicit loop category alias: a for atom_sites_fract_transform 190s Target id: _atom_type.radius_contact 190s Target id: _space_group_symop.id 190s Target id: _refln.b_calc 190s Target id: _refine_diff.density_rms 190s Target id: _cell.orthogonal_matrix 190s Found explicit loop category alias: c for cell 190s Target id: _cell.vector_c 190s Target id: _diffrn_reflns_transf_matrix.tij 190s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 190s Target id: _atom_site.cartn_xyz 190s Found explicit loop category alias: a for atom_site 190s Target id: _geom_hbond.distance_dh 190s Found explicit loop category alias: g for geom_hbond 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _diffrn_reflns.limit_max 190s Found explicit loop category alias: t for diffrn_reflns 190s Target id: _refln.b_meas 190s Target id: _cell.convert_uij_to_betaij 190s Found explicit loop category alias: c for cell 190s Target id: _cell.vector_a 190s Target id: _atom_site_aniso.type_symbol 190s Target id: _atom_type_scat.cromer_mann_coeffs 190s Found explicit loop category alias: t for atom_type_scat 190s Target id: geom_contact 190s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 190s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_model_site.label'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range1 = range(len(ciffile[__pycitems[0]])) 190s for __pi1 in __loop_range1: 190s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 190s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 190s 190s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_model_site.label'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range2 = range(len(ciffile[__pycitems[0]])) 190s for __pi2 in __loop_range2: 190s if ciffile["_model_site.symop"][__pi2]!='1_555': 190s continue 190s 190s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 190s 190s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 190s 190s label = ciffile["_model_site.label"][__pi2] 190s 190s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_space_group_symop.id'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range3 = range(len(ciffile[__pycitems[0]])) 190s for ns in __loop_range3: 190s 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]) 190s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 190s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 190s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 190s tran = list( StarList([i,j,k])) 190s bxyz = drel_runtime.drel_add(axyz,tran) 190s 190s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 190s 190s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 190s 190s if dradc: 190s continue 190s 190s 190s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 190s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 190s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 190s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 190s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 190s 190s 190s 190s 190s 190s 190s 190s 190s 190s 190s 190s 190s Target id: _atom_sites_cartn_transform.mat_32 190s Target id: _atom_site.type_symbol 190s Target id: _refln.a_meas 190s Target id: _cell.atomic_mass 190s Target id: _refln.f_meas_su 190s Target id: _cell.convert_uiso_to_uij 190s Found explicit loop category alias: c for cell 190s Target id: _cell.reciprocal_angle_beta 190s Found explicit loop category alias: c for cell 190s Target id: _atom_site.fract_xyz 190s Found explicit loop category alias: a for atom_site 190s Target id: _atom_site.site_symmetry_multiplicity 190s Found explicit loop category alias: a for atom_site 190s Target id: _atom_type.key 190s Target id: _space_group_symop.t 190s Target id: _space_group.crystal_system 190s Target id: geom_bond 190s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 190s dmin = ciffile['_geom.bond_distance_min'] 190s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_model_site.label'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range1 = range(len(ciffile[__pycitems[0]])) 190s for i in __loop_range1: 190s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 190s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_model_site.label'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range2 = range(len(ciffile[__pycitems[0]])) 190s for j in __loop_range2: 190s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 190s continue 190s 190s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 190s 190s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 190s continue 190s 190s 190s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 190s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 190s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 190s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 190s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 190s 190s 190s 190s 190s 190s 190s Target id: _atom_site_aniso.matrix_u 190s Found explicit loop category alias: a for atom_site_aniso 190s Target id: _cell.reciprocal_length_a 190s Target id: _refln.f_squared_calc 190s Target id: _space_group_symop.r 190s Target id: _cell.reciprocal_length_b 190s Target id: _refln.a_calc 190s Target id: _atom_type_scat.dispersion 190s Found explicit loop category alias: s for atom_type_scat 190s Target id: _geom_contact.distance 190s Found explicit loop category alias: c for geom_contact 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _cell.vector_b 190s Target id: geom_torsion 190s Syntax error at position 1410, line 27995 token =, value = 190s Surrounding text: .atom_site_label_1 = m1.label 190s .atom_site_label_2 *= m2.label 190s .atom_site_label_3 = m3.label 190s 190s Syntax error in method for geom_torsion; leaving as is 190s ("", 'SyntaxError()') 190s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 190s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 190s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 190s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 190s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 190s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 190s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 190s tok = call_errorfunc(self.errorfunc, errtoken, self) 190s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 190s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 190s r = errorfunc(token) 190s ^^^^^^^^^^^^^^^^ 190s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 190s raise SyntaxError 190s None 190s Target id: _atom_sites_cartn_transform.mat_33 190s Target id: _cell.reciprocal_length_c 190s Target id: _atom_sites_cartn_transform.mat_23 190s Target id: _diffrn_orient_refln.hkl 190s Found explicit loop category alias: a for diffrn_orient_refln 190s Target id: model_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_type 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_type 190s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 190s atomlist = list() 190s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_atom_site.label'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range1 = range(len(ciffile[__pycitems[0]])) 190s for __pi1 in __loop_range1: 190s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 190s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 190s 190s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 190s 190s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 190s 190s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 190s 190s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 190s 190s 190s molelist = list() 190s dmin = ciffile['_geom.bond_distance_min'] 190s m = 0 190s n = 0 190s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 190s if m1!=0: 190s continue 190s 190s m = drel_runtime.aug_add(m,1) 190s 190s n = drel_runtime.aug_add(n,1) 190s 190s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 190s 190s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 190s 190s while True: 190s connect = "no" 190s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 190s if m2!=m: 190s continue 190s 190s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 190s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 190s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_space_group_symop.id'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range2 = range(len(ciffile[__pycitems[0]])) 190s for ns in __loop_range2: 190s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 190s bxyz,tran = Closest( axyz,a2,ciffile) 190s 190s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 190s 190s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 190s 190s if d>dmin and d %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_atom_site.label'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range1 = range(len(ciffile[__pycitems[0]])) 190s for __pi1 in __loop_range1: 190s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 190s if type not in typelist: 190s typelist = drel_runtime.aug_append(typelist,type) 190s 190s 190s 190s for type in copy(typelist): 190s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 190s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 190s 190s 190s 190s Target id: _geom_hbond.angle_dha 190s Found explicit loop category alias: a for geom_hbond 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _refln.f_squared_meas 190s Target id: _atom_sites_cartn_transform.mat_12 190s Target id: _cell_measurement_refln.hkl 190s Found explicit loop category alias: c for cell_measurement_refln 190s Target id: geom_angle 190s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 190s dmin = ciffile['_geom.bond_distance_min'] 190s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_model_site.label'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range1 = range(len(ciffile[__pycitems[0]])) 190s for i in __loop_range1: 190s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 190s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_model_site.label'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range2 = range(len(ciffile[__pycitems[0]])) 190s for j in __loop_range2: 190s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 190s continue 190s 190s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 190s 190s d1 = numpy.linalg.norm( v1) 190s 190s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 190s continue 190s 190s 190s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 190s 190s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_model_site.label'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range3 = range(len(ciffile[__pycitems[0]])) 190s __loop_range3 = [a for a in __loop_range3 if a > j] 190s for k in __loop_range3: 190s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 190s continue 190s 190s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 190s 190s d2 = numpy.linalg.norm( v2) 190s 190s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 190s continue 190s 190s 190s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 190s 190s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 190s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 190s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 190s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 190s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 190s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 190s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 190s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 190s 190s 190s 190s 190s 190s 190s 191s 191s Target id: _refln.f_meas 191s Target id: _cell.reciprocal_angle_alpha 191s Found explicit loop category alias: c for cell 191s Target id: _refln.f_squared_meas_su 191s Target id: _space_group_symop.seitz_matrix 191s Target id: _exptl_crystal.f_000 191s Target id: _refln.form_factor_table 191s Found explicit loop category alias: r for refln 191s Target id: _model_site.adp_eigen_system 191s Target id: _model_site.radius_contact 191s Found explicit loop category alias: m for model_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type 191s Target id: _atom_sites_cartn_transform.mat_31 191s Target id: _cell.reciprocal_vector_a 191s Found explicit loop category alias: c for cell 191s Target id: _geom_hbond.distance_ha 191s Found explicit loop category alias: g for geom_hbond 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s 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 }"] 191s 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 }'] 191s 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 }"] 191s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 191s 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 }'] 191s 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 }"] 191s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 191s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 191s def SymKey (s,ciffile): 191s if s=='.': 191s n = 1 191s 191s else: 191s n = int( s[0]) 191s 191s SymKey = n 191s 191s 191s return SymKey 191s 191s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 191s def SeitzFromJones (j,ciffile): 191s joneschrs = "123456xyz/,+- " 191s 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') 191s 191s axis = 0 191s 191s sign = 1 191s 191s inum = 0 191s 191s for i in range(0,numpy.subtract(len( j),1)+1,1): 191s c = j[i] 191s if c not in joneschrs: 191s print( 'illegal char in symmetry xyz') 191s 191s 191s if c==' ': 191s continue 191s 191s 191s if c==',': 191s axis = drel_runtime.aug_add(axis,1) 191s inum = 0 191s 191s sign = 1 191s 191s 191s elif c=='+': 191s sign = drel_runtime.drel_dot(+1,1) 191s 191s elif c=='-': 191s sign = drel_runtime.drel_dot(-1,1) 191s 191s elif c=='x': 191s s[axis,0] = sign 191s 191s elif c=='y': 191s s[axis,1] = sign 191s 191s elif c=='z': 191s s[axis,2] = sign 191s 191s else: 191s if inum==0: 191s m = int( c) 191s 191s if inum==1 and c!='/': 191s print( 'illegal num in symmetry xyz') 191s 191s 191s if inum==2: 191s n = int( c) 191s if n==5: 191s print( 'illegal translation in symmetry xyz') 191s 191s 191s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 191s 191s sign = 1 191s 191s 191s 191s inum = drel_runtime.aug_add(inum,1) 191s 191s 191s 191s 191s 191s SeitzFromJones = s 191s 191s 191s return SeitzFromJones 191s 191s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 191s def Symop (n,t,ciffile): 191s d = drel_runtime.drel_add(t,5) 191s 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])) 191s 191s 191s return Symop 191s 191s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 191s def AtomType (s,ciffile): 191s m = len( s) 191s n = 1 191s 191s if m>1 and s[1] not in '0123456789': 191s n = 2 191s 191s 191s if m>2 and s[2] in '+-': 191s n = 3 191s 191s 191s if m>3 and s[3] in '+-': 191s n = 4 191s 191s 191s AtomType = s[0:n] 191s 191s 191s return AtomType 191s 191s Set sub_subject to space_group_symop 191s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 191s def SymEquiv (c,x,ciffile): 191s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 191s 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)) 191s 191s 191s return SymEquiv 191s 191s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 191s def SymLat (s,ciffile): 191s if s[0]==' ': 191s v = StarList([5,5,5]) 191s 191s else: 191s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 191s 191s SymLat = numpy.subtract(v,5) 191s 191s 191s return SymLat 191s 191s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 191s def Closest (v,w,ciffile): 191s d = numpy.subtract(v,w) 191s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 191s 191s Closest = list( [drel_runtime.drel_add(v,t),t]) 191s 191s 191s return Closest 191s 191s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 191s All recursive calls will set allow_defaults to False 191s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 191s Aliases for _model_site.adp_eigen_system: [] 191s Executing function for _model_site.adp_eigen_system: 191s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 191s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 191s Executing function for _model_site.adp_matrix_beta: 191s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 191s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 191s Function passed variables 'o1' '1_555' 191s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 191s _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'] 191s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 191s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 191s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 191s Executing function for _space_group_symop.id: 191s _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'] 191s Function passed variables 0 191s Function passed variables 1 191s Function passed variables 2 191s Function passed variables 3 191s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 191s _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'] 191s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 191s 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']} 191s Set _space_group_symop.id to derived value [1, 2, 3, 4] 191s Test key is [1, 2, 3, 4] 191s Getting packet for key 1 191s _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'] 191s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 191s Keyed packet: ['+x,+y,+z', 1] 191s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 191s Aliases for _space_group_symop.R: [] 191s Executing function for _space_group_symop.R: 191s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 191s Aliases for _space_group_symop.seitz_matrix: [] 191s Executing function for _space_group_symop.seitz_matrix: 191s _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'] 191s Function passed variables '+x,+y,+z' 191s Multiply 1 and 1 191s Multiply 1 and 1 191s Multiply 1 and 1 191s Function passed variables '1/2-x,1/2+y,-z' 191s Multiply 1 and 1 191s Multiply -1 and 1 191s Multiply 1 and 1 191s Multiply 1 and 1 191s Multiply -1 and 1 191s Function passed variables '-x,-y,-z' 191s Multiply -1 and 1 191s Multiply -1 and 1 191s Multiply -1 and 1 191s Function passed variables '1/2+x,1/2-y,+z' 191s Multiply 1 and 1 191s Multiply 1 and 1 191s Multiply 1 and 1 191s Multiply -1 and 1 191s Multiply 1 and 1 191s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 191s _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'] 191s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 191s 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']} 191s 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]]] 191s 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]] 191s 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]] 191s 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]] 191s 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]] 191s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'] 191s _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'] 191s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 191s 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']} 191s _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'] 191s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 191s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 191s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 191s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 191s [0., 1., 0., 0.], 191s [0., 0., 1., 0.], 191s [0., 0., 0., 1.]]), array([[1., 0., 0.], 191s [0., 1., 0.], 191s [0., 0., 1.]])] 191s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 191s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 191s Executing function for _atom_site.tensor_beta: 191s _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)'] 191s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 191s Function passed variables 'o1' 'uani' 0.035 None 191s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 191s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 191s _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)'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 191s Aliases for _atom_site_aniso.matrix_u: [] 191s Executing function for _atom_site_aniso.matrix_u: 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 191s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 191s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 191s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 191s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 191s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 191s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 191s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 191s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 191s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 191s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.label', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_site_aniso.u_33', '_atom_site_aniso.u_11'] 191s _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)'] 191s _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]]] 191s 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']} 191s 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]]] 191s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 191s Aliases for _cell.convert_uij_to_betaij: [] 191s Executing function for _cell.convert_uij_to_betaij: 191s Multiply 1.4142 and 3.141592653589793 191s 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'] 191s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 191s Executing function for _cell.reciprocal_length_a: 191s 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'] 191s Aliases for _cell.reciprocal_vector_a: [] 191s Executing function for _cell.reciprocal_vector_a: 191s 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'] 191s Aliases for _cell.vector_b: [] 191s Executing function for _cell.vector_b: 191s 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'] 191s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 191s Executing function for _cell.orthogonal_matrix: 191s _cell.length_a: is_value False provide_value True value '11.520(12)' 191s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 191s Multiply 11.52 and 0.9998942911478927 191s 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'] 191s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 191s Executing function for _cell.reciprocal_angle_gamma: 191s _cell.angle_alpha: is_value False provide_value True value '90.00000' 191s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 191s Multiply 6.123233995736766e-17 and -0.014539825647274367 191s _cell.angle_gamma: is_value False provide_value True value '90.00000' 191s _cell.angle_alpha: is_value False provide_value True value '90.00000' 191s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 191s Multiply 1.0 and 0.9998942911478927 191s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 191s Multiply 11.518782234023725 and 1.0 191s _cell.length_a: is_value False provide_value True value '11.520(12)' 191s Multiply -1 and 11.52 191s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 191s Multiply -11.52 and 0.9998942911478927 191s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 191s Multiply -11.518782234023725 and -1.6081226496766364e-16 191s _cell.length_b: is_value False provide_value True value '11.210(11)' 191s _cell.angle_alpha: is_value False provide_value True value '90.00000' 191s Multiply 11.21 and 1.0 191s _cell.length_a: is_value False provide_value True value '11.520(12)' 191s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 191s Multiply 11.52 and -0.014539825647274367 191s _cell.length_b: is_value False provide_value True value '11.210(11)' 191s _cell.angle_alpha: is_value False provide_value True value '90.00000' 191s Multiply 11.21 and 6.123233995736766e-17 191s _cell.length_c: is_value False provide_value True value '4.920(5)' 191s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 191s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 191s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 191s 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'] 191s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 191s Executing function for _cell.vector_c: 191s _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]] 191s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 191s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 191s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 191s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 191s _cell.volume: is_value False provide_value True value '635.3' 191s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 191s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 191s 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'] 191s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 191s Executing function for _cell.reciprocal_length_b: 191s 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'] 191s Aliases for _cell.reciprocal_vector_b: [] 191s Executing function for _cell.reciprocal_vector_b: 191s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 191s 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'] 191s Aliases for _cell.vector_a: [] 191s Executing function for _cell.vector_a: 191s _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]] 191s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 191s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 191s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 191s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 191s _cell.volume: is_value False provide_value True value '635.3' 191s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 191s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 191s 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'] 191s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 191s Executing function for _cell.reciprocal_length_c: 191s 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'] 191s Aliases for _cell.reciprocal_vector_c: [] 191s Executing function for _cell.reciprocal_vector_c: 191s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 191s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 191s _cell.volume: is_value False provide_value True value '635.3' 191s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 191s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 191s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 191s [0. , 0.08920574, 0. ], 191s [0. , 0. , 0.20327278]]) 191s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Multiply matrix([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 191s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 191s [-0.00317061, 0.01307879, -0.00277429], 191s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Function passed variables 'o2' 'uiso' 0.033 None 191s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 191s Aliases for _cell.convert_uiso_to_uij: [] 191s Executing function for _cell.convert_uiso_to_uij: 191s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 191s 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'] 191s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 191s Executing function for _cell.reciprocal_angle_beta: 191s _cell.angle_alpha: is_value False provide_value True value '90.00000' 191s _cell.angle_gamma: is_value False provide_value True value '90.00000' 191s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 191s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 191s _cell.angle_alpha: is_value False provide_value True value '90.00000' 191s _cell.angle_gamma: is_value False provide_value True value '90.00000' 191s Multiply 1.0 and 1.0 191s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 191s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 191s 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'] 191s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 191s Executing function for _cell.reciprocal_angle_alpha: 191s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 191s _cell.angle_gamma: is_value False provide_value True value '90.00000' 191s Multiply -0.014539825647274367 and 6.123233995736766e-17 191s _cell.angle_alpha: is_value False provide_value True value '90.00000' 191s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 191s _cell.angle_gamma: is_value False provide_value True value '90.00000' 191s Multiply 0.9998942911478927 and 1.0 191s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 191s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 191s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 191s 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]] 191s 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]] 191s _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, 0.9031085251616511]] 191s Multiply array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 191s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 191s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 191s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 191s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 191s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Function passed variables 'o3' 'uani' 0.043 None 191s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 191s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 191s _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)'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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]]] 191s _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, 0.9031085251616511]] 191s Multiply array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 191s [-0.003, 0.033, -0.007], 191s [ 0.018, -0.007, 0.064]]) 191s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 191s [-0.00118898, 0.01307879, -0.00277429], 191s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Function passed variables 'c1' 'uani' 0.029 None 191s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 191s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 191s _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)'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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]]] 191s _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, 0.9031085251616511]] 191s Multiply array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 191s [ 0. , 0.036, -0.004], 191s [ 0.005, -0.004, 0.023]]) 191s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 191s [ 0. , 0.01426777, -0.00158531], 191s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Function passed variables 'c2' 'uani' 0.031 None 191s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 191s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 191s _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)'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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]]] 191s _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, 0.9031085251616511]] 191s Multiply array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 191s [ 0.003, 0.032, -0.007], 191s [ 0.003, -0.007, 0.035]]) 191s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 191s [ 0.00118898, 0.01268246, -0.00277429], 191s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Function passed variables 'c3' 'uani' 0.04 None 191s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 191s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 191s _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)'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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]]] 191s _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, 0.9031085251616511]] 191s Multiply array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 191s [ 0.011, 0.041, -0.01 ], 191s [ 0.003, -0.01 , 0.035]]) 191s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 191s [ 0.0043596 , 0.0162494 , -0.00396327], 191s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Function passed variables 'c4' 'uani' 0.045 None 191s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 191s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 191s _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)'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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]]] 191s _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, 0.9031085251616511]] 191s Multiply array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 191s [ 0.014, 0.034, -0.01 ], 191s [-0.006, -0.01 , 0.045]]) 191s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 191s [ 0.00554858, 0.01347511, -0.00396327], 191s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Function passed variables 'c5' 'uani' 0.045 None 191s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 191s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 191s _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)'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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]]] 191s _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, 0.9031085251616511]] 191s Multiply array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 191s [ 0.011, 0.042, -0.01 ], 191s [-0.002, -0.01 , 0.035]]) 191s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 191s [ 0.0043596 , 0.01664573, -0.00396327], 191s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Function passed variables 'c6' 'uani' 0.038 None 191s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 191s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 191s _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)'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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]]] 191s _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, 0.9031085251616511]] 191s Multiply array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 191s [ 0.003, 0.026, -0.005], 191s [-0.002, -0.005, 0.044]]) 191s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 191s [ 0.00118898, 0.0103045 , -0.00198163], 191s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Function passed variables 'c7' 'uani' 0.029 None 191s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 191s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 191s _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)'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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]]] 191s _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, 0.9031085251616511]] 191s Multiply array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 191s [ 0.005, 0.028, -0.002], 191s [ 0.006, -0.002, 0.031]]) 191s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 191s [ 0.00198163, 0.01109715, -0.00079265], 191s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 191s [0. , 0.39632687, 0. ], 191s [0. , 0. , 0.90310853]]) 191s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 191s _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)'] 191s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 191s 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']} 191s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 191s _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'] 191s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 191s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 191s [-0.00122291, 0.00518347, -0.00250548], 191s [ 0.00592163, -0.00250548, 0.03507102]])] 191s Multiply array([[1., 0., 0.], 191s [0., 1., 0.], 191s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 191s [-0.00122291, 0.00518347, -0.00250548], 191s [ 0.00592163, -0.00250548, 0.03507102]]) 191s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 191s Aliases for _space_group_symop.RT: [] 191s Executing function for _space_group_symop.RT: 191s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 191s Function passed variables array([[1., 0., 0.], 191s [0., 1., 0.], 191s [0., 0., 1.]]) . 191s Function passed variables array([[-1., 0., 0.], 191s [ 0., 1., 0.], 191s [ 0., 0., -1.]]) 191s Function passed variables array([[-1., 0., 0.], 191s [ 0., -1., 0.], 191s [ 0., 0., -1.]]) 191s Function passed variables array([[ 1., 0., 0.], 191s [ 0., -1., 0.], 191s [ 0., 0., 1.]]) 191s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 191s _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'] 191s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 191s 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']} 191s _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'] 191s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 191s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 191s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 191s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 191s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 191s [0., 1., 0., 0.], 191s [0., 0., 1., 0.], 191s [0., 0., 0., 1.]]), array([[1., 0., 0.], 191s [0., 1., 0.], 191s [0., 0., 1.]]), array([[1., 0., 0.], 191s [0., 1., 0.], 191s [0., 0., 1.]])] 191s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 191s [-0.00122291, 0.00518347, -0.00250548], 191s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 191s [0., 1., 0.], 191s [0., 0., 1.]]) 191s Function passed variables 'o2' '1_555' 191s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 191s _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'] 191s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 191s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 191s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 191s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 191s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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)'] 191s _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]]] 191s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 191s [-0.008, 0.031, -0.01 ], 191s [ 0.015, -0.01 , 0.04 ]])] 191s _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'] 191s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 191s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 191s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 191s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 191s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 191s [0., 1., 0., 0.], 191s [0., 0., 1., 0.], 191s [0., 0., 0., 1.]]), array([[1., 0., 0.], 191s [0., 1., 0.], 191s [0., 0., 1.]]), array([[1., 0., 0.], 191s [0., 1., 0.], 191s [0., 0., 1.]])] 191s Multiply array([[1., 0., 0.], 191s [0., 1., 0.], 191s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 191s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 191s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 191s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 191s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 191s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 191s [0., 1., 0.], 191s [0., 0., 1.]]) 191s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.label', '_model_site.symop'] 191s _model_site.label: is_value False provide_value False value ['o1', 'o2'] 191s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 191s 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']} 191s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 191s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 191s _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]] 191s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 191s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 191s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 191s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 191s [-0.01370887, 0.05810675, -0.02808647], 191s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 191s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 191s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 191s Multiply 2 and 9.869604401089358 191s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 191s _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]] 191s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 191s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 191s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 191s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 191s [-1.30220844e-33, 5.81067512e-02, -2.09831779e-17], 191s [-1.81722620e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 191s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 191s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 191s Multiply 2 and 9.869604401089358 191s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop'] 192s _model_site.adp_matrix_beta: is_value False provide_value False value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 192s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 192s 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']} 192s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 192s adp eigensystem is: [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 192s CIF_CORE3.0.06 is a DDLm dictionary 192s Import mode All applied to following frames 193s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 193s TEMPL_ATTR1.4.08 is a DDLm dictionary 193s Import mode All applied to following frames 193s [] 193s Loopable cats:[] 193s Expansion list:{} 193s Expansion cat/obj values: {} 193s Keys for categories{} 193s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 193s COM_VAL1.4.05 is a DDLm dictionary 193s Import mode All applied to following frames 193s [] 193s Loopable cats:[] 193s Expansion list:{} 193s Expansion cat/obj values: {} 193s Keys for categories{} 193s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 193s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 193s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 193s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 194s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 194s Doing full dictionary initialisation 194s Target id: _reflns_shell.d_res_limits 194s Found explicit loop category alias: s for reflns_shell 194s Target id: _cell.reciprocal_vector_b 194s Found explicit loop category alias: c for cell 194s Target id: _refine_diff.density_min 194s Target id: _geom_angle.value 194s Found explicit loop category alias: a for geom_angle 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s Target id: _refine_ls.f_calc_precision 194s Target id: _space_group.multiplicity 194s Target id: _atom_sites_cartn_transform.matrix 194s Target id: _cell.volume 194s Found explicit loop category alias: c for cell 194s Target id: _atom_site.tensor_beta 194s Found explicit loop category alias: a for atom_site 194s Target id: _reflns.limit_min 194s Found explicit loop category alias: t for reflns 194s Target id: _atom_type_scat.dispersion_real 194s Found explicit loop category alias: q for atom_type_scat 194s Target id: _atom_type_scat.hi_ang_fox_coeffs 194s Found explicit loop category alias: t for atom_type_scat 194s Target id: _model_site.radius_bond 194s Found explicit loop category alias: m for model_site 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_type 194s Target id: _model_site.fract_xyz 194s Found explicit loop category alias: m for model_site 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s Target id: _exptl_crystal_face.hkl 194s Found explicit loop category alias: f for exptl_crystal_face 194s Target id: _atom_sites_cartn_transform.vector 194s Target id: _cell.reciprocal_vector_c 194s Found explicit loop category alias: c for cell 194s Target id: _refln.f_calc 194s Target id: _cell.metric_tensor 194s Found explicit loop category alias: c for cell 194s Target id: _atom_sites_cartn_transform.mat_13 194s Target id: _display_colour.rgb 194s Found explicit loop category alias: c for display_colour 194s Target id: _diffrn_refln.hkl 194s Found explicit loop category alias: a for diffrn_refln 194s Target id: _geom_hbond.distance_da 194s Found explicit loop category alias: g for geom_hbond 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s Target id: _diffrn_orient_matrix.ubij 194s Found explicit loop category alias: o for diffrn_orient_matrix 194s Target id: _atom_sites_fract_transform.vector 194s Found explicit loop category alias: t for atom_sites_fract_transform 194s Target id: _model_site.adp_matrix_beta 194s Found explicit loop category alias: m for model_site 194s Set sub_subject to atom_site 194s Set sub_subject to space_group_symop 194s Target id: _atom_type.number_in_cell 194s Found explicit loop category alias: t for atom_type 194s Target id: _refine_diff.density_max 194s Target id: _model_site.type_symbol 194s Target id: _refln.d_spacing 194s Target id: _exptl_crystal.density_diffrn 194s Target id: _atom_sites_cartn_transform.mat_11 194s Target id: _geom_bond.distance 194s Found explicit loop category alias: b for geom_bond 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s Target id: _cell.reciprocal_orthogonal_matrix 194s Target id: _space_group_symop.rt 194s Target id: _reflns.limit_max 194s Found explicit loop category alias: t for reflns 194s Target id: _atom_type_scat.dispersion_imag 194s Found explicit loop category alias: q for atom_type_scat 194s Target id: _cell.reciprocal_metric_tensor 194s Found explicit loop category alias: c for cell 194s Target id: _atom_sites_cartn_transform.mat_21 194s Target id: _refln.intensity_calc 194s Target id: _cell.reciprocal_angle_gamma 194s Found explicit loop category alias: c for cell 194s Target id: _refln.phase_calc 194s Target id: _refln.f_complex 194s Found explicit loop category alias: r for refln 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_type_scat 194s Target id: _exptl_crystal.colour 194s Target id: _diffrn_standard_refln.hkl 194s Found explicit loop category alias: d for diffrn_standard_refln 194s Target id: _refine_ls.r_factor_all 194s Target id: _atom_sites_fract_transform.matrix 194s Found explicit loop category alias: a for atom_sites_fract_transform 194s Target id: _atom_type.radius_contact 194s Target id: _space_group_symop.id 194s Target id: _refln.b_calc 194s Target id: _refine_diff.density_rms 194s Target id: _cell.orthogonal_matrix 194s Found explicit loop category alias: c for cell 194s Target id: _cell.vector_c 194s Target id: _diffrn_reflns_transf_matrix.tij 194s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 194s Target id: _atom_site.cartn_xyz 194s Found explicit loop category alias: a for atom_site 194s Target id: _geom_hbond.distance_dh 194s Found explicit loop category alias: g for geom_hbond 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s Target id: _diffrn_reflns.limit_max 194s Found explicit loop category alias: t for diffrn_reflns 194s Target id: _refln.b_meas 194s Target id: _cell.convert_uij_to_betaij 194s Found explicit loop category alias: c for cell 194s Target id: _cell.vector_a 194s Target id: _atom_site_aniso.type_symbol 194s Target id: _atom_type_scat.cromer_mann_coeffs 194s Found explicit loop category alias: t for atom_type_scat 194s Target id: geom_contact 194s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 194s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_model_site.label'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range1 = range(len(ciffile[__pycitems[0]])) 194s for __pi1 in __loop_range1: 194s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 194s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 194s 194s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_model_site.label'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range2 = range(len(ciffile[__pycitems[0]])) 194s for __pi2 in __loop_range2: 194s if ciffile["_model_site.symop"][__pi2]!='1_555': 194s continue 194s 194s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 194s 194s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 194s 194s label = ciffile["_model_site.label"][__pi2] 194s 194s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_space_group_symop.id'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range3 = range(len(ciffile[__pycitems[0]])) 194s for ns in __loop_range3: 194s 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]) 194s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 194s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 194s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 194s tran = list( StarList([i,j,k])) 194s bxyz = drel_runtime.drel_add(axyz,tran) 194s 194s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 194s 194s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 194s 194s if dradc: 194s continue 194s 194s 194s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 194s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 194s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 194s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 194s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 194s 194s 194s 194s 194s 194s 194s 194s 194s 194s 194s 194s 194s Target id: _atom_sites_cartn_transform.mat_32 194s Target id: _atom_site.type_symbol 194s Target id: _refln.a_meas 194s Target id: _cell.atomic_mass 194s Target id: _refln.f_meas_su 194s Target id: _cell.convert_uiso_to_uij 194s Found explicit loop category alias: c for cell 194s Target id: _cell.reciprocal_angle_beta 194s Found explicit loop category alias: c for cell 194s Target id: _atom_site.fract_xyz 194s Found explicit loop category alias: a for atom_site 194s Target id: _atom_site.site_symmetry_multiplicity 194s Found explicit loop category alias: a for atom_site 194s Target id: _atom_type.key 194s Target id: _space_group_symop.t 194s Target id: _space_group.crystal_system 194s Target id: geom_bond 194s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 194s dmin = ciffile['_geom.bond_distance_min'] 194s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_model_site.label'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range1 = range(len(ciffile[__pycitems[0]])) 194s for i in __loop_range1: 194s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 194s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_model_site.label'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range2 = range(len(ciffile[__pycitems[0]])) 194s for j in __loop_range2: 194s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 194s continue 194s 194s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 194s 194s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 194s continue 194s 194s 194s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 194s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 194s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 194s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 194s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 194s 194s 194s 194s 194s 194s 194s Target id: _atom_site_aniso.matrix_u 194s Found explicit loop category alias: a for atom_site_aniso 194s Target id: _cell.reciprocal_length_a 194s Target id: _refln.f_squared_calc 194s Target id: _space_group_symop.r 194s Target id: _cell.reciprocal_length_b 194s Target id: _refln.a_calc 194s Target id: _atom_type_scat.dispersion 194s Found explicit loop category alias: s for atom_type_scat 194s Target id: _geom_contact.distance 194s Found explicit loop category alias: c for geom_contact 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s Target id: _cell.vector_b 194s Target id: geom_torsion 194s Syntax error at position 1410, line 34049 token =, value = 194s Surrounding text: .atom_site_label_1 = m1.label 194s .atom_site_label_2 *= m2.label 194s .atom_site_label_3 = m3.label 194s 194s Syntax error in method for geom_torsion; leaving as is 194s ("", 'SyntaxError()') 194s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 194s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 194s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 194s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 194s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 194s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 194s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 194s tok = call_errorfunc(self.errorfunc, errtoken, self) 194s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 194s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 194s r = errorfunc(token) 194s ^^^^^^^^^^^^^^^^ 194s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 194s raise SyntaxError 194s None 194s Target id: _atom_sites_cartn_transform.mat_33 194s Target id: _cell.reciprocal_length_c 194s Target id: _atom_sites_cartn_transform.mat_23 194s Target id: _diffrn_orient_refln.hkl 194s Found explicit loop category alias: a for diffrn_orient_refln 194s Target id: model_site 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_type 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_type 194s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 194s atomlist = list() 194s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_atom_site.label'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range1 = range(len(ciffile[__pycitems[0]])) 194s for __pi1 in __loop_range1: 194s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 194s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 194s 194s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 194s 194s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 194s 194s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 194s 194s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 194s 194s 194s molelist = list() 194s dmin = ciffile['_geom.bond_distance_min'] 194s m = 0 194s n = 0 194s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 194s if m1!=0: 194s continue 194s 194s m = drel_runtime.aug_add(m,1) 194s 194s n = drel_runtime.aug_add(n,1) 194s 194s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 194s 194s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 194s 194s while True: 194s connect = "no" 194s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 194s if m2!=m: 194s continue 194s 194s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 194s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 194s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_space_group_symop.id'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range2 = range(len(ciffile[__pycitems[0]])) 194s for ns in __loop_range2: 194s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 194s bxyz,tran = Closest( axyz,a2,ciffile) 194s 194s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 194s 194s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 194s 194s if d>dmin and d %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_atom_site.label'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range1 = range(len(ciffile[__pycitems[0]])) 194s for __pi1 in __loop_range1: 194s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 194s if type not in typelist: 194s typelist = drel_runtime.aug_append(typelist,type) 194s 194s 194s 194s for type in copy(typelist): 194s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 194s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 194s 194s 194s 194s Target id: _geom_hbond.angle_dha 194s Found explicit loop category alias: a for geom_hbond 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s Target id: _refln.f_squared_meas 194s Target id: _atom_sites_cartn_transform.mat_12 194s Target id: _cell_measurement_refln.hkl 194s Found explicit loop category alias: c for cell_measurement_refln 194s Target id: geom_angle 194s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 194s dmin = ciffile['_geom.bond_distance_min'] 194s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_model_site.label'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range1 = range(len(ciffile[__pycitems[0]])) 194s for i in __loop_range1: 194s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 194s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_model_site.label'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range2 = range(len(ciffile[__pycitems[0]])) 194s for j in __loop_range2: 194s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 194s continue 194s 194s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 194s 194s d1 = numpy.linalg.norm( v1) 194s 194s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 194s continue 194s 194s 194s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 194s 194s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_model_site.label'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range3 = range(len(ciffile[__pycitems[0]])) 194s __loop_range3 = [a for a in __loop_range3 if a > j] 194s for k in __loop_range3: 194s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 194s continue 194s 194s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 194s 194s d2 = numpy.linalg.norm( v2) 194s 194s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 194s continue 194s 194s 194s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 194s 194s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 194s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 194s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 194s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 194s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 194s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 194s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 194s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 194s 194s 194s 194s 194s 194s 194s 194s 194s Target id: _refln.f_meas 194s Target id: _cell.reciprocal_angle_alpha 194s Found explicit loop category alias: c for cell 194s Target id: _refln.f_squared_meas_su 194s Target id: _space_group_symop.seitz_matrix 194s Target id: _exptl_crystal.f_000 194s Target id: _refln.form_factor_table 194s Found explicit loop category alias: r for refln 194s Target id: _model_site.adp_eigen_system 194s Target id: _model_site.radius_contact 194s Found explicit loop category alias: m for model_site 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_type 194s Target id: _atom_sites_cartn_transform.mat_31 194s Target id: _cell.reciprocal_vector_a 194s Found explicit loop category alias: c for cell 194s Target id: _geom_hbond.distance_ha 194s Found explicit loop category alias: g for geom_hbond 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s Found category used as item tag: subscribing 194s Set sub_subject to atom_site 194s 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 }"] 194s 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 }'] 194s 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 }"] 194s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 194s 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 }'] 194s 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 }"] 194s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 194s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 194s def SymKey (s,ciffile): 194s if s=='.': 194s n = 1 194s 194s else: 194s n = int( s[0]) 194s 194s SymKey = n 194s 194s 194s return SymKey 194s 194s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 194s def SeitzFromJones (j,ciffile): 194s joneschrs = "123456xyz/,+- " 194s 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') 194s 194s axis = 0 194s 194s sign = 1 194s 194s inum = 0 194s 194s for i in range(0,numpy.subtract(len( j),1)+1,1): 194s c = j[i] 194s if c not in joneschrs: 194s print( 'illegal char in symmetry xyz') 194s 194s 194s if c==' ': 194s continue 194s 194s 194s if c==',': 194s axis = drel_runtime.aug_add(axis,1) 194s inum = 0 194s 194s sign = 1 194s 194s 194s elif c=='+': 194s sign = drel_runtime.drel_dot(+1,1) 194s 194s elif c=='-': 194s sign = drel_runtime.drel_dot(-1,1) 194s 194s elif c=='x': 194s s[axis,0] = sign 194s 194s elif c=='y': 194s s[axis,1] = sign 194s 194s elif c=='z': 194s s[axis,2] = sign 194s 194s else: 194s if inum==0: 194s m = int( c) 194s 194s if inum==1 and c!='/': 194s print( 'illegal num in symmetry xyz') 194s 194s 194s if inum==2: 194s n = int( c) 194s if n==5: 194s print( 'illegal translation in symmetry xyz') 194s 194s 194s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 194s 194s sign = 1 194s 194s 194s 194s inum = drel_runtime.aug_add(inum,1) 194s 194s 194s 194s 194s 194s SeitzFromJones = s 194s 194s 194s return SeitzFromJones 194s 194s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 194s def Symop (n,t,ciffile): 194s d = drel_runtime.drel_add(t,5) 194s 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])) 194s 194s 194s return Symop 194s 194s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 194s def AtomType (s,ciffile): 194s m = len( s) 194s n = 1 194s 194s if m>1 and s[1] not in '0123456789': 194s n = 2 194s 194s 194s if m>2 and s[2] in '+-': 194s n = 3 194s 194s 194s if m>3 and s[3] in '+-': 194s n = 4 194s 194s 194s AtomType = s[0:n] 194s 194s 194s return AtomType 194s 194s Set sub_subject to space_group_symop 194s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 194s def SymEquiv (c,x,ciffile): 194s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 194s 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)) 194s 194s 194s return SymEquiv 194s 194s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 194s def SymLat (s,ciffile): 194s if s[0]==' ': 194s v = StarList([5,5,5]) 194s 194s else: 194s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 194s 194s SymLat = numpy.subtract(v,5) 194s 194s 194s return SymLat 194s 194s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 194s def Closest (v,w,ciffile): 194s d = numpy.subtract(v,w) 194s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 194s 194s Closest = list( [drel_runtime.drel_add(v,t),t]) 194s 194s 194s return Closest 194s 194s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 194s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 194s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 196s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24']. 196s Keyed packet: ['O', '0', '15.999', '12'] 196s All recursive calls will set allow_defaults to False 196s Recursion watch: call stack: ['_atom_type_scat.symbol'] 196s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 196s **Tried pullbacks, obtained for atom_type_scat {} 196s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 196s All recursive calls will set allow_defaults to True 196s Recursion watch: call stack: ['_atom_type_scat.symbol'] 196s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 196s **Tried pullbacks, obtained for atom_type_scat {} 196s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 196s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 196s All recursive calls will set allow_defaults to False 196s Recursion watch: call stack: ['_atom_type_scat.symbol'] 196s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 196s **Tried pullbacks, obtained for atom_type_scat {} 196s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 196s CIF_CORE3.0.06 is a DDLm dictionary 196s Import mode All applied to following frames 196s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 196s TEMPL_ATTR1.4.08 is a DDLm dictionary 196s Import mode All applied to following frames 196s [] 196s Loopable cats:[] 196s Expansion list:{} 196s Expansion cat/obj values: {} 196s Keys for categories{} 196s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 196s COM_VAL1.4.05 is a DDLm dictionary 196s Import mode All applied to following frames 196s [] 196s Loopable cats:[] 196s Expansion list:{} 196s Expansion cat/obj values: {} 196s Keys for categories{} 196s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 197s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 197s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 197s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 197s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 197s Doing full dictionary initialisation 197s Target id: _reflns_shell.d_res_limits 197s Found explicit loop category alias: s for reflns_shell 197s Target id: _cell.reciprocal_vector_b 197s Found explicit loop category alias: c for cell 197s Target id: _refine_diff.density_min 197s Target id: _geom_angle.value 197s Found explicit loop category alias: a for geom_angle 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _refine_ls.f_calc_precision 197s Target id: _space_group.multiplicity 197s Target id: _atom_sites_cartn_transform.matrix 197s Target id: _cell.volume 197s Found explicit loop category alias: c for cell 197s Target id: _atom_site.tensor_beta 197s Found explicit loop category alias: a for atom_site 197s Target id: _reflns.limit_min 197s Found explicit loop category alias: t for reflns 197s Target id: _atom_type_scat.dispersion_real 197s Found explicit loop category alias: q for atom_type_scat 197s Target id: _atom_type_scat.hi_ang_fox_coeffs 197s Found explicit loop category alias: t for atom_type_scat 197s Target id: _model_site.radius_bond 197s Found explicit loop category alias: m for model_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_type 197s Target id: _model_site.fract_xyz 197s Found explicit loop category alias: m for model_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _exptl_crystal_face.hkl 197s Found explicit loop category alias: f for exptl_crystal_face 197s Target id: _atom_sites_cartn_transform.vector 197s Target id: _cell.reciprocal_vector_c 197s Found explicit loop category alias: c for cell 197s Target id: _refln.f_calc 197s Target id: _cell.metric_tensor 197s Found explicit loop category alias: c for cell 197s Target id: _atom_sites_cartn_transform.mat_13 197s Target id: _display_colour.rgb 197s Found explicit loop category alias: c for display_colour 197s Target id: _diffrn_refln.hkl 197s Found explicit loop category alias: a for diffrn_refln 197s Target id: _geom_hbond.distance_da 197s Found explicit loop category alias: g for geom_hbond 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _diffrn_orient_matrix.ubij 197s Found explicit loop category alias: o for diffrn_orient_matrix 197s Target id: _atom_sites_fract_transform.vector 197s Found explicit loop category alias: t for atom_sites_fract_transform 197s Target id: _model_site.adp_matrix_beta 197s Found explicit loop category alias: m for model_site 197s Set sub_subject to atom_site 197s Set sub_subject to space_group_symop 197s Target id: _atom_type.number_in_cell 197s Found explicit loop category alias: t for atom_type 197s Target id: _refine_diff.density_max 197s Target id: _model_site.type_symbol 197s Target id: _refln.d_spacing 197s Target id: _exptl_crystal.density_diffrn 197s Target id: _atom_sites_cartn_transform.mat_11 197s Target id: _geom_bond.distance 197s Found explicit loop category alias: b for geom_bond 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _cell.reciprocal_orthogonal_matrix 197s Target id: _space_group_symop.rt 197s Target id: _reflns.limit_max 197s Found explicit loop category alias: t for reflns 197s Target id: _atom_type_scat.dispersion_imag 197s Found explicit loop category alias: q for atom_type_scat 197s Target id: _cell.reciprocal_metric_tensor 197s Found explicit loop category alias: c for cell 197s Target id: _atom_sites_cartn_transform.mat_21 197s Target id: _refln.intensity_calc 197s Target id: _cell.reciprocal_angle_gamma 197s Found explicit loop category alias: c for cell 197s Target id: _refln.phase_calc 197s Target id: _refln.f_complex 197s Found explicit loop category alias: r for refln 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_type_scat 197s Target id: _exptl_crystal.colour 197s Target id: _diffrn_standard_refln.hkl 197s Found explicit loop category alias: d for diffrn_standard_refln 197s Target id: _refine_ls.r_factor_all 197s Target id: _atom_sites_fract_transform.matrix 197s Found explicit loop category alias: a for atom_sites_fract_transform 197s Target id: _atom_type.radius_contact 197s Target id: _space_group_symop.id 197s Target id: _refln.b_calc 197s Target id: _refine_diff.density_rms 197s Target id: _cell.orthogonal_matrix 197s Found explicit loop category alias: c for cell 197s Target id: _cell.vector_c 197s Target id: _diffrn_reflns_transf_matrix.tij 197s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 197s Target id: _atom_site.cartn_xyz 197s Found explicit loop category alias: a for atom_site 197s Target id: _geom_hbond.distance_dh 197s Found explicit loop category alias: g for geom_hbond 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _diffrn_reflns.limit_max 197s Found explicit loop category alias: t for diffrn_reflns 197s Target id: _refln.b_meas 197s Target id: _cell.convert_uij_to_betaij 197s Found explicit loop category alias: c for cell 197s Target id: _cell.vector_a 197s Target id: _atom_site_aniso.type_symbol 197s Target id: _atom_type_scat.cromer_mann_coeffs 197s Found explicit loop category alias: t for atom_type_scat 197s Target id: geom_contact 197s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 197s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_model_site.label'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 197s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 197s 197s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_model_site.label'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for __pi2 in __loop_range2: 197s if ciffile["_model_site.symop"][__pi2]!='1_555': 197s continue 197s 197s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 197s 197s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 197s 197s label = ciffile["_model_site.label"][__pi2] 197s 197s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_space_group_symop.id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range3 = range(len(ciffile[__pycitems[0]])) 197s for ns in __loop_range3: 197s 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]) 197s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 197s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 197s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 197s tran = list( StarList([i,j,k])) 197s bxyz = drel_runtime.drel_add(axyz,tran) 197s 197s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 197s 197s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 197s 197s if dradc: 197s continue 197s 197s 197s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 197s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 197s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 197s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 197s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 197s 197s 197s 197s 197s 197s 197s 197s 197s 197s 197s 197s 197s Target id: _atom_sites_cartn_transform.mat_32 197s Target id: _atom_site.type_symbol 197s Target id: _refln.a_meas 197s Target id: _cell.atomic_mass 197s Target id: _refln.f_meas_su 197s Target id: _cell.convert_uiso_to_uij 197s Found explicit loop category alias: c for cell 197s Target id: _cell.reciprocal_angle_beta 197s Found explicit loop category alias: c for cell 197s Target id: _atom_site.fract_xyz 197s Found explicit loop category alias: a for atom_site 197s Target id: _atom_site.site_symmetry_multiplicity 197s Found explicit loop category alias: a for atom_site 197s Target id: _atom_type.key 197s Target id: _space_group_symop.t 197s Target id: _space_group.crystal_system 197s Target id: geom_bond 197s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 197s dmin = ciffile['_geom.bond_distance_min'] 197s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_model_site.label'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for i in __loop_range1: 197s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 197s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_model_site.label'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for j in __loop_range2: 197s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 197s continue 197s 197s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 197s 197s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 197s continue 197s 197s 197s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 197s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 197s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 197s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 197s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 197s 197s 197s 197s 197s 197s 197s Target id: _atom_site_aniso.matrix_u 197s Found explicit loop category alias: a for atom_site_aniso 197s Target id: _cell.reciprocal_length_a 197s Target id: _refln.f_squared_calc 197s Target id: _space_group_symop.r 197s Target id: _cell.reciprocal_length_b 197s Target id: _refln.a_calc 197s Target id: _atom_type_scat.dispersion 197s Found explicit loop category alias: s for atom_type_scat 197s Target id: _geom_contact.distance 197s Found explicit loop category alias: c for geom_contact 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _cell.vector_b 197s Target id: geom_torsion 197s Syntax error at position 1410, line 40103 token =, value = 197s Surrounding text: .atom_site_label_1 = m1.label 197s .atom_site_label_2 *= m2.label 197s .atom_site_label_3 = m3.label 197s 197s Syntax error in method for geom_torsion; leaving as is 197s ("", 'SyntaxError()') 197s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 197s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 197s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 197s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 197s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 197s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 197s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 197s tok = call_errorfunc(self.errorfunc, errtoken, self) 197s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 197s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 197s r = errorfunc(token) 197s ^^^^^^^^^^^^^^^^ 197s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 197s raise SyntaxError 197s None 197s Target id: _atom_sites_cartn_transform.mat_33 197s Target id: _cell.reciprocal_length_c 197s Target id: _atom_sites_cartn_transform.mat_23 197s Target id: _diffrn_orient_refln.hkl 197s Found explicit loop category alias: a for diffrn_orient_refln 197s Target id: model_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_type 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_type 197s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 197s atomlist = list() 197s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_atom_site.label'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 197s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 197s 197s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 197s 197s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 197s 197s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 197s 197s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 197s 197s 197s molelist = list() 197s dmin = ciffile['_geom.bond_distance_min'] 197s m = 0 197s n = 0 197s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 197s if m1!=0: 197s continue 197s 197s m = drel_runtime.aug_add(m,1) 197s 197s n = drel_runtime.aug_add(n,1) 197s 197s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 197s 197s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 197s 197s while True: 197s connect = "no" 197s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 197s if m2!=m: 197s continue 197s 197s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 197s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 197s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_space_group_symop.id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for ns in __loop_range2: 197s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 197s bxyz,tran = Closest( axyz,a2,ciffile) 197s 197s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 197s 197s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 197s 197s if d>dmin and d %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_atom_site.label'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 197s if type not in typelist: 197s typelist = drel_runtime.aug_append(typelist,type) 197s 197s 197s 197s for type in copy(typelist): 197s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 197s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 197s 197s 197s 197s Target id: _geom_hbond.angle_dha 197s Found explicit loop category alias: a for geom_hbond 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Target id: _refln.f_squared_meas 197s Target id: _atom_sites_cartn_transform.mat_12 197s Target id: _cell_measurement_refln.hkl 197s Found explicit loop category alias: c for cell_measurement_refln 197s Target id: geom_angle 197s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 197s dmin = ciffile['_geom.bond_distance_min'] 197s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_model_site.label'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for i in __loop_range1: 197s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 197s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_model_site.label'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for j in __loop_range2: 197s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 197s continue 197s 197s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 197s 197s d1 = numpy.linalg.norm( v1) 197s 197s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 197s continue 197s 197s 197s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 197s 197s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_model_site.label'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range3 = range(len(ciffile[__pycitems[0]])) 197s __loop_range3 = [a for a in __loop_range3 if a > j] 197s for k in __loop_range3: 197s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 197s continue 197s 197s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 197s 197s d2 = numpy.linalg.norm( v2) 197s 197s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 197s continue 197s 197s 197s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 197s 197s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 197s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 197s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 197s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 197s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 197s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 197s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 197s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 197s 197s 197s 197s 197s 197s 197s 197s 197s Target id: _refln.f_meas 197s Target id: _cell.reciprocal_angle_alpha 197s Found explicit loop category alias: c for cell 197s Target id: _refln.f_squared_meas_su 197s Target id: _space_group_symop.seitz_matrix 197s Target id: _exptl_crystal.f_000 197s Target id: _refln.form_factor_table 197s Found explicit loop category alias: r for refln 197s Target id: _model_site.adp_eigen_system 197s Target id: _model_site.radius_contact 197s Found explicit loop category alias: m for model_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_type 197s Target id: _atom_sites_cartn_transform.mat_31 197s Target id: _cell.reciprocal_vector_a 197s Found explicit loop category alias: c for cell 197s Target id: _geom_hbond.distance_ha 197s Found explicit loop category alias: g for geom_hbond 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s Found category used as item tag: subscribing 197s Set sub_subject to atom_site 197s 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 }"] 197s 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 }'] 197s 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 }"] 197s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 197s 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 }'] 197s 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 }"] 197s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 197s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 197s def SymKey (s,ciffile): 197s if s=='.': 197s n = 1 197s 197s else: 197s n = int( s[0]) 197s 197s SymKey = n 197s 197s 197s return SymKey 197s 197s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 197s def SeitzFromJones (j,ciffile): 197s joneschrs = "123456xyz/,+- " 197s 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') 197s 197s axis = 0 197s 197s sign = 1 197s 197s inum = 0 197s 197s for i in range(0,numpy.subtract(len( j),1)+1,1): 197s c = j[i] 197s if c not in joneschrs: 197s print( 'illegal char in symmetry xyz') 197s 197s 197s if c==' ': 197s continue 197s 197s 197s if c==',': 197s axis = drel_runtime.aug_add(axis,1) 197s inum = 0 197s 197s sign = 1 197s 197s 197s elif c=='+': 197s sign = drel_runtime.drel_dot(+1,1) 197s 197s elif c=='-': 197s sign = drel_runtime.drel_dot(-1,1) 197s 197s elif c=='x': 197s s[axis,0] = sign 197s 197s elif c=='y': 197s s[axis,1] = sign 197s 197s elif c=='z': 197s s[axis,2] = sign 197s 197s else: 197s if inum==0: 197s m = int( c) 197s 197s if inum==1 and c!='/': 197s print( 'illegal num in symmetry xyz') 197s 197s 197s if inum==2: 197s n = int( c) 197s if n==5: 197s print( 'illegal translation in symmetry xyz') 197s 197s 197s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 197s 197s sign = 1 197s 197s 197s 197s inum = drel_runtime.aug_add(inum,1) 197s 197s 197s 197s 197s 197s SeitzFromJones = s 197s 197s 197s return SeitzFromJones 197s 197s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 197s def Symop (n,t,ciffile): 197s d = drel_runtime.drel_add(t,5) 197s 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])) 197s 197s 197s return Symop 197s 197s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 197s def AtomType (s,ciffile): 197s m = len( s) 197s n = 1 197s 197s if m>1 and s[1] not in '0123456789': 197s n = 2 197s 197s 197s if m>2 and s[2] in '+-': 197s n = 3 197s 197s 197s if m>3 and s[3] in '+-': 197s n = 4 197s 197s 197s AtomType = s[0:n] 197s 197s 197s return AtomType 197s 197s Set sub_subject to space_group_symop 197s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 197s def SymEquiv (c,x,ciffile): 197s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 197s 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)) 197s 197s 197s return SymEquiv 197s 197s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 197s def SymLat (s,ciffile): 197s if s[0]==' ': 197s v = StarList([5,5,5]) 197s 197s else: 197s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 197s 197s SymLat = numpy.subtract(v,5) 197s 197s 197s return SymLat 197s 197s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 197s def Closest (v,w,ciffile): 197s d = numpy.subtract(v,w) 197s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 197s 197s Closest = list( [drel_runtime.drel_add(v,t),t]) 197s 197s 197s return Closest 197s 197s All recursive calls will set allow_defaults to False 197s Recursion watch: call stack: ['_refln.F_calc'] 197s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 197s Executing function for _refln.f_calc: 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 197s Aliases for _refln.f_complex: [] 197s Executing function for _refln.f_complex: 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 197s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 197s Executing function for _refln.hkl: 197s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 197s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 197s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 197s Function passed variables 0 0 3 197s Function passed variables 0 1 1 197s Function passed variables 1 1 1 197s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.f_meas', '_refln.index_k'] 197s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 197s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 197s 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']} 197s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 197s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 197s Executing function for _refln.form_factor_table: 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 197s 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'])] 197s Executing function for _refln.sin_theta_over_lambda: 197s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 197s Function passed variables array([0, 0, 3]) 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 197s Aliases for _cell.reciprocal_metric_tensor: [] 197s Executing function for _cell.reciprocal_metric_tensor: 197s 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'] 197s Aliases for _cell.reciprocal_vector_a: [] 197s Executing function for _cell.reciprocal_vector_a: 197s 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'] 197s Aliases for _cell.vector_b: [] 197s Executing function for _cell.vector_b: 197s 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'] 197s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 197s Executing function for _cell.orthogonal_matrix: 197s _cell.length_a: is_value False provide_value True value '11.520(12)' 197s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 197s Multiply 11.52 and 0.9998942911478927 197s 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'] 197s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 197s Executing function for _cell.reciprocal_angle_gamma: 197s _cell.angle_alpha: is_value False provide_value True value '90.00000' 197s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 197s Multiply 6.123233995736766e-17 and -0.014539825647274367 197s _cell.angle_gamma: is_value False provide_value True value '90.00000' 197s _cell.angle_alpha: is_value False provide_value True value '90.00000' 197s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 197s Multiply 1.0 and 0.9998942911478927 197s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 197s Multiply 11.518782234023725 and 1.0 197s _cell.length_a: is_value False provide_value True value '11.520(12)' 197s Multiply -1 and 11.52 197s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 197s Multiply -11.52 and 0.9998942911478927 197s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 197s Multiply -11.518782234023725 and -1.6081226496766364e-16 197s _cell.length_b: is_value False provide_value True value '11.210(11)' 197s _cell.angle_alpha: is_value False provide_value True value '90.00000' 197s Multiply 11.21 and 1.0 197s _cell.length_a: is_value False provide_value True value '11.520(12)' 197s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 197s Multiply 11.52 and -0.014539825647274367 197s _cell.length_b: is_value False provide_value True value '11.210(11)' 197s _cell.angle_alpha: is_value False provide_value True value '90.00000' 197s Multiply 11.21 and 6.123233995736766e-17 197s _cell.length_c: is_value False provide_value True value '4.920(5)' 197s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 197s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 197s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 197s 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'] 197s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 197s Executing function for _cell.vector_c: 197s _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]] 197s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 197s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 197s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 197s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 197s _cell.volume: is_value False provide_value True value '635.3' 197s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 197s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 197s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 197s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 197s 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'] 197s Aliases for _cell.reciprocal_vector_b: [] 197s Executing function for _cell.reciprocal_vector_b: 197s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 197s 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'] 197s Aliases for _cell.vector_a: [] 197s Executing function for _cell.vector_a: 197s _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]] 197s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 197s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 197s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 197s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 197s _cell.volume: is_value False provide_value True value '635.3' 197s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 197s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 197s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 197s 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'] 197s Aliases for _cell.reciprocal_vector_c: [] 197s Executing function for _cell.reciprocal_vector_c: 197s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 197s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 197s _cell.volume: is_value False provide_value True value '635.3' 197s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 197s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 197s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 197s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 197s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 197s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 197s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 197s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 197s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 197s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 197s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 197s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 197s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 197s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 197s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 197s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 197s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 197s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 197s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 197s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 197s 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, 0.041319824922958936]] 197s 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, 0.041319824922958936]] 197s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 197s Function passed variables array([0, 1, 1]) 197s _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, 0.041319824922958936]] 197s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 197s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 197s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 197s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 197s Function passed variables array([1, 1, 1]) 197s _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, 0.041319824922958936]] 197s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 197s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 197s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 197s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 197s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.hkl', '_refln.f_meas', '_refln.index_k'] 197s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 197s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 197s 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']} 197s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 197s Function passed variables 0.30490917676688184 197s names in cat = {'_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.key', '_atom_type.radius_contact', '_atom_type_scat.dispersion_real', '_atom_type.description', '_atom_type.number_in_cell', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_c'} 197s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 197s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 197s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 197s Derivation of _diffrn_radiation.probe failed, None returned 197s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 197s Derivation of _refln.form_factor_table failed, None returned 197s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 197s Derivation of _refln.f_complex failed, None returned 197s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 197s All recursive calls will set allow_defaults to True 197s Recursion watch: call stack: ['_refln.F_calc'] 197s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 197s Executing function for _refln.f_calc: 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 197s Aliases for _refln.f_complex: [] 197s Executing function for _refln.f_complex: 197s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 197s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 197s Executing function for _refln.form_factor_table: 197s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 197s Function passed variables 0.30490917676688184 197s names in cat = {'_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.key', '_atom_type.radius_contact', '_atom_type_scat.dispersion_real', '_atom_type.description', '_atom_type.number_in_cell', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_c'} 197s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 197s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 197s Set _diffrn_radiation.probe to derived value 'x-ray' 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 197s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 197s Executing function for _atom_type_scat.cromer_mann_coeffs: 197s 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'] 197s Aliases for _atom_type_scat.cromer_mann_c: [] 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 197s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 197s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s 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']} 197s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 197s 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'] 197s Aliases for _atom_type_scat.cromer_mann_a1: [] 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 197s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 197s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s 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']} 197s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 197s 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'] 197s Aliases for _atom_type_scat.cromer_mann_b1: [] 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 197s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 197s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s 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']} 197s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 197s 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'] 197s Aliases for _atom_type_scat.cromer_mann_a2: [] 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 197s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 197s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s 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']} 197s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 197s 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'] 197s Aliases for _atom_type_scat.cromer_mann_b2: [] 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 197s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 197s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s 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']} 197s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 197s 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'] 197s Aliases for _atom_type_scat.cromer_mann_a3: [] 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 197s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 197s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s 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']} 197s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 197s 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'] 197s Aliases for _atom_type_scat.cromer_mann_b3: [] 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 197s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] 197s Turning [1.5463, 1.5886, 0.140191] into string 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s 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']} 197s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 197s 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'] 197s Aliases for _atom_type_scat.cromer_mann_a4: [] 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 197s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.source'] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] 197s Turning [1.5463, 1.5886, 0.140191] into string 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s 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']} 197s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 197s 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'] 197s Aliases for _atom_type_scat.cromer_mann_b4: [] 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 197s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.source'] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] 197s Turning [1.5463, 1.5886, 0.140191] into string 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s 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']} 197s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 197s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 197s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 197s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 197s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.source'] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] 197s Turning [1.5463, 1.5886, 0.140191] into string 197s _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]] 197s 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']} 197s 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]] 197s Multiply -1 and 13.2771 197s Multiply -13.2771 and 0.30490917676688184 197s Multiply -4.048309630851567 and 0.30490917676688184 197s Multiply 3.0485 and 0.29101898981592705 197s Multiply -1 and 5.7011 197s Multiply -5.7011 and 0.30490917676688184 197s Multiply -1.7383177076656702 and 0.30490917676688184 197s Multiply 2.2868 and 0.588587887901539 197s Multiply -1 and 0.3239 197s Multiply -0.3239 and 0.30490917676688184 197s Multiply -0.09876008235479304 and 0.30490917676688184 197s Multiply 1.5463 and 0.9703360197013864 197s Multiply -1 and 32.9089 197s Multiply -32.9089 and 0.30490917676688184 197s Multiply -10.034225607303638 and 0.30490917676688184 197s Multiply 0.867 and 0.04690985632547541 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 197s _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]] 197s Multiply -1 and 20.8439 197s Multiply -20.8439 and 0.30490917676688184 197s Multiply -6.355496389611209 and 0.30490917676688184 197s Multiply 2.31 and 0.1440133648720739 197s Multiply -1 and 10.2075 197s Multiply -10.2075 and 0.30490917676688184 197s Multiply -3.112360421847946 and 0.30490917676688184 197s Multiply 1.02 and 0.3871328922666993 197s Multiply -1 and 0.5687 197s Multiply -0.5687 and 0.30490917676688184 197s Multiply -0.1734018488273257 and 0.30490917676688184 197s Multiply 1.5886 and 0.9485015883890924 197s Multiply -1 and 51.6512 197s Multiply -51.6512 and 0.30490917676688184 197s Multiply -15.748924871021568 and 0.30490917676688184 197s Multiply 0.865 and 0.00821337203135163 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 197s _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]] 197s Multiply -1 and 10.5109 197s Multiply -10.5109 and 0.30490917676688184 197s Multiply -3.2048698660790182 and 0.30490917676688184 197s Multiply 0.493002 and 0.3763656132000125 197s Multiply -1 and 26.1257 197s Multiply -26.1257 and 0.30490917676688184 197s Multiply -7.965965679458525 and 0.30490917676688184 197s Multiply 0.322912 and 0.0881340756126474 197s Multiply -1 and 3.14236 197s Multiply -3.14236 and 0.30490917676688184 197s Multiply -0.9581344007051789 and 0.30490917676688184 197s Multiply 0.140191 and 0.7466610304373589 197s Multiply -1 and 57.7997 197s Multiply -57.7997 and 0.30490917676688184 197s Multiply -17.62365894437274 and 0.30490917676688184 197s Multiply 0.04081 and 0.004637335421289795 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Function passed variables 0.11099266814183358 197s names in cat = {'_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.key', '_atom_type.radius_contact', '_atom_type_scat.dispersion_real', '_atom_type.description', '_atom_type.number_in_cell', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_c'} 197s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 197s _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]] 197s Multiply -1 and 13.2771 197s Multiply -13.2771 and 0.11099266814183358 197s Multiply -1.4736607541859386 and 0.11099266814183358 197s Multiply 3.0485 and 0.8491108472655889 197s Multiply -1 and 5.7011 197s Multiply -5.7011 and 0.11099266814183358 197s Multiply -0.6327803003434074 and 0.11099266814183358 197s Multiply 2.2868 and 0.9321756896230838 197s Multiply -1 and 0.3239 197s Multiply -0.3239 and 0.11099266814183358 197s Multiply -0.035950525211139894 and 0.11099266814183358 197s Multiply 1.5463 and 0.9960177057338953 197s Multiply -1 and 32.9089 197s Multiply -32.9089 and 0.11099266814183358 197s Multiply -3.6526466166127873 and 0.11099266814183358 197s Multiply 0.867 and 0.6666987436723893 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 197s _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]] 197s Multiply -1 and 20.8439 197s Multiply -20.8439 and 0.11099266814183358 197s Multiply -2.313520075481565 and 0.11099266814183358 197s Multiply 2.31 and 0.7735354603668174 197s Multiply -1 and 10.2075 197s Multiply -10.2075 and 0.11099266814183358 197s Multiply -1.1329576600577662 and 0.11099266814183358 197s Multiply 1.02 and 0.8818352837078964 197s Multiply -1 and 0.5687 197s Multiply -0.5687 and 0.11099266814183358 197s Multiply -0.06312153037226076 and 0.11099266814183358 197s Multiply 1.5886 and 0.9930184579202513 197s Multiply -1 and 51.6512 197s Multiply -51.6512 and 0.11099266814183358 197s Multiply -5.732904500727475 and 0.11099266814183358 197s Multiply 0.865 and 0.5292415332474727 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 197s _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]] 197s Multiply -1 and 10.5109 197s Multiply -10.5109 and 0.11099266814183358 197s Multiply -1.1666328355719984 and 0.11099266814183358 197s Multiply 0.493002 and 0.8785454022227172 197s Multiply -1 and 26.1257 197s Multiply -26.1257 and 0.11099266814183358 197s Multiply -2.8997611500731013 and 0.11099266814183358 197s Multiply 0.322912 and 0.7248052890535747 197s Multiply -1 and 3.14236 197s Multiply -3.14236 and 0.11099266814183358 197s Multiply -0.34877892066217214 and 0.11099266814183358 197s Multiply 0.140191 and 0.9620278265607721 197s Multiply -1 and 57.7997 197s Multiply -57.7997 and 0.11099266814183358 197s Multiply -6.4153429207975385 and 0.11099266814183358 197s Multiply 0.04081 and 0.49063440175116674 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Function passed variables 0.11971570659257974 197s names in cat = {'_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.key', '_atom_type.radius_contact', '_atom_type_scat.dispersion_real', '_atom_type.description', '_atom_type.number_in_cell', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_c'} 197s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 197s _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]] 197s Multiply -1 and 13.2771 197s Multiply -13.2771 and 0.11971570659257974 197s Multiply -1.5894774080003407 and 0.11971570659257974 197s Multiply 3.0485 and 0.8267231443789187 197s Multiply -1 and 5.7011 197s Multiply -5.7011 and 0.11971570659257974 197s Multiply -0.6825112148549564 and 0.11971570659257974 197s Multiply 2.2868 and 0.9215416430914565 197s Multiply -1 and 0.3239 197s Multiply -0.3239 and 0.11971570659257974 197s Multiply -0.03877591736533658 and 0.11971570659257974 197s Multiply 1.5463 and 0.9953686714839597 197s Multiply -1 and 32.9089 197s Multiply -32.9089 and 0.11971570659257974 197s Multiply -3.9397122166845477 and 0.11971570659257974 197s Multiply 0.867 and 0.6239747152965281 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 197s _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]] 197s Multiply -1 and 20.8439 197s Multiply -20.8439 and 0.11971570659257974 197s Multiply -2.495342216645073 and 0.11971570659257974 197s Multiply 2.31 and 0.7417584286682923 197s Multiply -1 and 10.2075 197s Multiply -10.2075 and 0.11971570659257974 197s Multiply -1.2219980750437576 and 0.11971570659257974 197s Multiply 1.02 and 0.8639050923674326 197s Multiply -1 and 0.5687 197s Multiply -0.5687 and 0.11971570659257974 197s Multiply -0.0680823223392001 and 0.11971570659257974 197s Multiply 1.5886 and 0.9918826021322389 197s Multiply -1 and 51.6512 197s Multiply -51.6512 and 0.11971570659257974 197s Multiply -6.183459904354655 and 0.11971570659257974 197s Multiply 0.865 and 0.4769911834315142 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 197s _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]] 197s Multiply -1 and 10.5109 197s Multiply -10.5109 and 0.11971570659257974 197s Multiply -1.2583198204239463 and 0.11971570659257974 197s Multiply 0.493002 and 0.8601567435315477 197s Multiply -1 and 26.1257 197s Multiply -26.1257 and 0.11971570659257974 197s Multiply -3.1276566357257605 and 0.11971570659257974 197s Multiply 0.322912 and 0.6876814038335244 197s Multiply -1 and 3.14236 197s Multiply -3.14236 and 0.11971570659257974 197s Multiply -0.37618984776825887 and 0.11971570659257974 197s Multiply 0.140191 and 0.9559632257698577 197s Multiply -1 and 57.7997 197s Multiply -57.7997 and 0.11971570659257974 197s Multiply -6.919531926339132 and 0.11971570659257974 197s Multiply 0.04081 and 0.43675772011205416 197s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.index_k'] 197s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 197s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 197s 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']} 197s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 197s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 197s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 197s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 197s _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)'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 197s 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'])] 197s Executing function for _atom_site.site_symmetry_multiplicity: 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 197s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 197s Executing function for _atom_site.fract_xyz: 197s _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)'] 197s _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)'] 197s _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)'] 197s Function passed variables 0.5505 0.6374 0.1605 197s Function passed variables 0.4009 0.5162 0.229 197s Function passed variables 0.2501 0.5707 0.6014 197s Function passed variables 0.417 0.693 0.4954 197s Function passed variables 0.3145 0.6704 0.6425 197s Function passed variables 0.2789 0.7488 0.8378 197s Function passed variables 0.3417 0.8529 0.8859 197s Function passed variables 0.4445 0.8778 0.7425 197s Function passed variables 0.4797 0.7975 0.5487 197s Function passed variables 0.4549 0.6092 0.2873 197s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 197s _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)'] 197s _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]] 197s 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']} 197s 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]] 197s Function passed variables [0.5505, 0.6374, 0.1605] 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 197s Aliases for _space_group_symop.r: [] 197s Executing function for _space_group_symop.r: 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 197s Aliases for _space_group_symop.seitz_matrix: [] 197s Executing function for _space_group_symop.seitz_matrix: 197s 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'] 197s 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'] 197s Function passed variables '+x,+y,+z' 197s Multiply 1 and 1 197s Multiply 1 and 1 197s Multiply 1 and 1 197s Function passed variables '1/2-x,1/2+y,-z' 197s Multiply 1 and 1 197s Multiply -1 and 1 197s Multiply 1 and 1 197s Multiply 1 and 1 197s Multiply -1 and 1 197s Function passed variables '-x,-y,-z' 197s Multiply -1 and 1 197s Multiply -1 and 1 197s Multiply -1 and 1 197s Function passed variables '1/2+x,1/2-y,+z' 197s Multiply 1 and 1 197s Multiply 1 and 1 197s Multiply 1 and 1 197s Multiply -1 and 1 197s Multiply 1 and 1 197s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 197s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 197s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 197s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 197s 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']} 197s 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]]] 197s 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]] 197s 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]] 197s 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]] 197s 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]] 197s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 197s _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]]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s 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']} 197s 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]]] 197s 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] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 197s Aliases for _space_group_symop.t: [] 197s Executing function for _space_group_symop.t: 197s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 197s Function passed variables array([[1., 0., 0., 0.], 197s [0., 1., 0., 0.], 197s [0., 0., 1., 0.], 197s [0., 0., 0., 1.]]) 197s Function passed variables array([[-1. , 0. , 0. , 0.5], 197s [ 0. , 1. , 0. , 0.5], 197s [ 0. , 0. , -1. , 0. ], 197s [ 0. , 0. , 0. , 1. ]]) 197s Function passed variables array([[-1., 0., 0., 0.], 197s [ 0., -1., 0., 0.], 197s [ 0., 0., -1., 0.], 197s [ 0., 0., 0., 1.]]) 197s Function passed variables array([[ 1. , 0. , 0. , 0.5], 197s [ 0. , -1. , 0. , 0.5], 197s [ 0. , 0. , 1. , 0. ], 197s [ 0. , 0. , 0. , 1. ]]) 197s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix'] 197s _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]]] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s 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']} 197s 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]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 197s Aliases for _space_group.multiplicity: [] 197s Executing function for _space_group.multiplicity: 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s Set _space_group.multiplicity to derived value 4 197s Function passed variables [0.4009, 0.5162, 0.229] 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group.multiplicity: is_value True provide_value True value 4 197s Function passed variables [0.2501, 0.5707, 0.6014] 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group.multiplicity: is_value True provide_value True value 4 197s Function passed variables [0.417, 0.693, 0.4954] 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group.multiplicity: is_value True provide_value True value 4 197s Function passed variables [0.3145, 0.6704, 0.6425] 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group.multiplicity: is_value True provide_value True value 4 197s Function passed variables [0.2789, 0.7488, 0.8378] 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group.multiplicity: is_value True provide_value True value 4 197s Function passed variables [0.3417, 0.8529, 0.8859] 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group.multiplicity: is_value True provide_value True value 4 197s Function passed variables [0.4445, 0.8778, 0.7425] 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group.multiplicity: is_value True provide_value True value 4 197s Function passed variables [0.4797, 0.7975, 0.5487] 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group.multiplicity: is_value True provide_value True value 4 197s Function passed variables [0.4549, 0.6092, 0.2873] 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 197s 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'] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s _space_group.multiplicity: is_value True provide_value True value 4 197s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 197s _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)'] 197s _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] 197s 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']} 197s 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] 197s _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'] 197s Multiply 4.0 and 1.0 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 197s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 197s Executing function for _atom_site.type_symbol: 197s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s Function passed variables 'o1' 197s Function passed variables 'o2' 197s Function passed variables 'o3' 197s Function passed variables 'c1' 197s Function passed variables 'c2' 197s Function passed variables 'c3' 197s Function passed variables 'c4' 197s Function passed variables 'c5' 197s Function passed variables 'c6' 197s Function passed variables 'c7' 197s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 197s _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)'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s 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']} 197s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s 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]] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 197s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 197s Executing function for _atom_type_scat.dispersion: 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s Function passed variables 0.047 0.032 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 197s Aliases for _reflns.apply_dispersion_to_fcalc: [] 197s **Tried pullbacks, obtained for reflns {} 197s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 197s Function passed variables 0.017 0.009 197s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 197s Function passed variables 0.0 0.0 197s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 197s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.source'] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] 197s Turning [1.5463, 1.5886, 0.140191] into string 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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']} 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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)] 197s Multiply 4.0 and (4.072055605205534+0.032j) 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 197s 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'] 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 197s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 197s Executing function for _atom_site.tensor_beta: 197s _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)'] 197s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 197s Function passed variables 'o1' 'uani' 0.035 None 197s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 197s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 197s _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)'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 197s Aliases for _atom_site_aniso.matrix_u: [] 197s Executing function for _atom_site_aniso.matrix_u: 197s _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)'] 197s _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)'] 197s _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)'] 197s _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)'] 197s _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)'] 197s _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)'] 197s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 197s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 197s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 197s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 197s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 197s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 197s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 197s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 197s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 197s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 197s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.label', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_site_aniso.u_33', '_atom_site_aniso.u_11'] 197s _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)'] 197s _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]]] 197s 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']} 197s 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]]] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 197s Aliases for _cell.convert_uij_to_betaij: [] 197s Executing function for _cell.convert_uij_to_betaij: 197s Multiply 1.4142 and 3.141592653589793 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 197s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 197s Executing function for _cell.reciprocal_length_a: 197s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 197s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 197s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 197s Executing function for _cell.reciprocal_length_b: 197s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 197s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 197s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 197s Executing function for _cell.reciprocal_length_c: 197s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 197s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 197s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 197s [0. , 0.08920574, 0. ], 197s [0. , 0. , 0.20327278]]) 197s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Multiply matrix([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 197s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 197s [-0.00317061, 0.01307879, -0.00277429], 197s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Function passed variables 'o2' 'uiso' 0.033 None 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 197s Aliases for _cell.convert_uiso_to_uij: [] 197s Executing function for _cell.convert_uiso_to_uij: 197s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 197s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 197s Executing function for _cell.reciprocal_angle_beta: 197s _cell.angle_alpha: is_value False provide_value True value '90.00000' 197s _cell.angle_gamma: is_value False provide_value True value '90.00000' 197s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 197s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 197s _cell.angle_alpha: is_value False provide_value True value '90.00000' 197s _cell.angle_gamma: is_value False provide_value True value '90.00000' 197s Multiply 1.0 and 1.0 197s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 197s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 197s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 197s Executing function for _cell.reciprocal_angle_alpha: 197s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 197s _cell.angle_gamma: is_value False provide_value True value '90.00000' 197s Multiply -0.014539825647274367 and 6.123233995736766e-17 197s _cell.angle_alpha: is_value False provide_value True value '90.00000' 197s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 197s _cell.angle_gamma: is_value False provide_value True value '90.00000' 197s Multiply 0.9998942911478927 and 1.0 197s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 197s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 197s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 197s 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]] 197s 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]] 197s _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, 0.9031085251616511]] 197s Multiply array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 197s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 197s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 197s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 197s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 197s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Function passed variables 'o3' 'uani' 0.043 None 197s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 197s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 197s _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)'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _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]]] 197s _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, 0.9031085251616511]] 197s Multiply array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 197s [-0.003, 0.033, -0.007], 197s [ 0.018, -0.007, 0.064]]) 197s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 197s [-0.00118898, 0.01307879, -0.00277429], 197s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Function passed variables 'c1' 'uani' 0.029 None 197s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 197s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 197s _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)'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _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]]] 197s _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, 0.9031085251616511]] 197s Multiply array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 197s [ 0. , 0.036, -0.004], 197s [ 0.005, -0.004, 0.023]]) 197s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 197s [ 0. , 0.01426777, -0.00158531], 197s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Function passed variables 'c2' 'uani' 0.031 None 197s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 197s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 197s _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)'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _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]]] 197s _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, 0.9031085251616511]] 197s Multiply array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 197s [ 0.003, 0.032, -0.007], 197s [ 0.003, -0.007, 0.035]]) 197s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 197s [ 0.00118898, 0.01268246, -0.00277429], 197s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Function passed variables 'c3' 'uani' 0.04 None 197s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 197s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 197s _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)'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _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]]] 197s _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, 0.9031085251616511]] 197s Multiply array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 197s [ 0.011, 0.041, -0.01 ], 197s [ 0.003, -0.01 , 0.035]]) 197s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 197s [ 0.0043596 , 0.0162494 , -0.00396327], 197s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Function passed variables 'c4' 'uani' 0.045 None 197s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 197s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 197s _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)'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _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]]] 197s _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, 0.9031085251616511]] 197s Multiply array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 197s [ 0.014, 0.034, -0.01 ], 197s [-0.006, -0.01 , 0.045]]) 197s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 197s [ 0.00554858, 0.01347511, -0.00396327], 197s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Function passed variables 'c5' 'uani' 0.045 None 197s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 197s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 197s _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)'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _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]]] 197s _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, 0.9031085251616511]] 197s Multiply array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 197s [ 0.011, 0.042, -0.01 ], 197s [-0.002, -0.01 , 0.035]]) 197s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 197s [ 0.0043596 , 0.01664573, -0.00396327], 197s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Function passed variables 'c6' 'uani' 0.038 None 197s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 197s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 197s _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)'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _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]]] 197s _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, 0.9031085251616511]] 197s Multiply array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 197s [ 0.003, 0.026, -0.005], 197s [-0.002, -0.005, 0.044]]) 197s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 197s [ 0.00118898, 0.0103045 , -0.00198163], 197s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Function passed variables 'c7' 'uani' 0.029 None 197s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 197s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 197s _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)'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 197s _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]]] 197s _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, 0.9031085251616511]] 197s Multiply array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 197s [ 0.005, 0.028, -0.002], 197s [ 0.006, -0.002, 0.031]]) 197s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 197s [ 0.00198163, 0.01109715, -0.00079265], 197s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 197s [0. , 0.39632687, 0. ], 197s [0. , 0. , 0.90310853]]) 197s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 197s _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)'] 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s 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']} 197s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 197s Aliases for _space_group_symop.rt: [] 197s Executing function for _space_group_symop.rt: 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Function passed variables array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Function passed variables array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Function passed variables array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s Function passed variables array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.t', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 197s _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]] 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s 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']} 197s 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]]] 197s 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]] 197s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 197s Multiply 6.283185307179586 and 0.48150000000000004 197s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 197s [-0.00122291, 0.00518347, -0.00250548], 197s [ 0.00592163, -0.00250548, 0.03507102]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 197s Multiply 6.283185307179586 and -0.48150000000000004 197s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 197s [-0.00122291, 0.00518347, -0.00250548], 197s [ 0.00592163, -0.00250548, 0.03507102]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 197s Multiply 6.283185307179586 and -0.48150000000000004 197s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 197s [-0.00122291, 0.00518347, -0.00250548], 197s [ 0.00592163, -0.00250548, 0.03507102]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 197s Multiply 6.283185307179586 and 0.48150000000000004 197s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 197s _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] 197s _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'] 197s Multiply 4.0 and 1.0 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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)] 197s Multiply 4.0 and (4.072055605205534+0.032j) 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 197s 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'] 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 197s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 197s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 197s Multiply 6.283185307179586 and 0.687 197s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 197s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 197s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 197s Multiply 6.283185307179586 and -0.687 197s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 197s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 197s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 197s Multiply 6.283185307179586 and -0.687 197s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 197s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 197s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 197s Multiply 6.283185307179586 and 0.687 197s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 197s _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] 197s _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'] 197s Multiply 4.0 and 1.0 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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)] 197s Multiply 4.0 and (4.072055605205534+0.032j) 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 197s 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'] 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 197s [-0.00045859, 0.00518347, -0.00250548], 197s [ 0.00626996, -0.00250548, 0.05219872]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 197s Multiply 6.283185307179586 and 1.8042000000000002 197s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 197s [-0.00045859, 0.00518347, -0.00250548], 197s [ 0.00626996, -0.00250548, 0.05219872]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 197s Multiply 6.283185307179586 and -1.8042000000000002 197s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 197s [-0.00045859, 0.00518347, -0.00250548], 197s [ 0.00626996, -0.00250548, 0.05219872]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 197s Multiply 6.283185307179586 and -1.8042000000000002 197s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 197s [-0.00045859, 0.00518347, -0.00250548], 197s [ 0.00626996, -0.00250548, 0.05219872]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 197s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 197s Multiply 6.283185307179586 and 1.8042000000000002 197s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 197s _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] 197s _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'] 197s Multiply 4.0 and 1.0 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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)] 197s Multiply 4.0 and (2.474040613088555+0.009j) 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 197s 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'] 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 197s [ 0. , 0.0056547 , -0.0014317 ], 197s [ 0.00174166, -0.0014317 , 0.01875892]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 197s Multiply 6.283185307179586 and 1.4862 197s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 197s [ 0. , 0.0056547 , -0.0014317 ], 197s [ 0.00174166, -0.0014317 , 0.01875892]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 197s Multiply 6.283185307179586 and -1.4862 197s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 197s [ 0. , 0.0056547 , -0.0014317 ], 197s [ 0.00174166, -0.0014317 , 0.01875892]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 197s Multiply 6.283185307179586 and -1.4862 197s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 197s [ 0. , 0.0056547 , -0.0014317 ], 197s [ 0.00174166, -0.0014317 , 0.01875892]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 197s Multiply 6.283185307179586 and 1.4862 197s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 197s _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] 197s _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'] 197s Multiply 4.0 and 1.0 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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)] 197s Multiply 4.0 and (2.474040613088555+0.009j) 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 197s 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'] 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 197s [ 0.00045859, 0.0050264 , -0.00250548], 197s [ 0.00104499, -0.00250548, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 197s Multiply 6.283185307179586 and 1.9274999999999998 197s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 197s [ 0.00045859, 0.0050264 , -0.00250548], 197s [ 0.00104499, -0.00250548, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 197s Multiply 6.283185307179586 and -1.9274999999999998 197s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 197s [ 0.00045859, 0.0050264 , -0.00250548], 197s [ 0.00104499, -0.00250548, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 197s Multiply 6.283185307179586 and -1.9274999999999998 197s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 197s [ 0.00045859, 0.0050264 , -0.00250548], 197s [ 0.00104499, -0.00250548, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 197s Multiply 6.283185307179586 and 1.9274999999999998 197s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 197s _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] 197s _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'] 197s Multiply 4.0 and 1.0 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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)] 197s Multiply 4.0 and (2.474040613088555+0.009j) 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 197s 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'] 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 197s [ 0.00168151, 0.00644007, -0.00357926], 197s [ 0.00104499, -0.00357926, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 197s Multiply 6.283185307179586 and 2.5134 197s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 197s [ 0.00168151, 0.00644007, -0.00357926], 197s [ 0.00104499, -0.00357926, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 197s Multiply 6.283185307179586 and -2.5134 197s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 197s [ 0.00168151, 0.00644007, -0.00357926], 197s [ 0.00104499, -0.00357926, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 197s Multiply 6.283185307179586 and -2.5134 197s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 197s [ 0.00168151, 0.00644007, -0.00357926], 197s [ 0.00104499, -0.00357926, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 197s Multiply 6.283185307179586 and 2.5134 197s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 197s _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] 197s _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'] 197s Multiply 4.0 and 1.0 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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)] 197s Multiply 4.0 and (2.474040613088555+0.009j) 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 197s 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'] 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 197s [ 0.0021401 , 0.00534055, -0.00357926], 197s [-0.00208999, -0.00357926, 0.03670223]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 197s Multiply 6.283185307179586 and 2.6577 197s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 197s [ 0.0021401 , 0.00534055, -0.00357926], 197s [-0.00208999, -0.00357926, 0.03670223]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 197s Multiply 6.283185307179586 and -2.6577 197s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 197s [ 0.0021401 , 0.00534055, -0.00357926], 197s [-0.00208999, -0.00357926, 0.03670223]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 197s Multiply 6.283185307179586 and -2.6577 197s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 197s [ 0.0021401 , 0.00534055, -0.00357926], 197s [-0.00208999, -0.00357926, 0.03670223]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 197s Multiply 6.283185307179586 and 2.6577 197s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 197s _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] 197s _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'] 197s Multiply 4.0 and 1.0 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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)] 197s Multiply 4.0 and (2.474040613088555+0.009j) 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 197s 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'] 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 197s [ 0.00168151, 0.00659715, -0.00357926], 197s [-0.00069666, -0.00357926, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 197s Multiply 6.283185307179586 and 2.2275 197s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 197s [ 0.00168151, 0.00659715, -0.00357926], 197s [-0.00069666, -0.00357926, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 197s Multiply 6.283185307179586 and -2.2275 197s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 197s [ 0.00168151, 0.00659715, -0.00357926], 197s [-0.00069666, -0.00357926, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 197s Multiply 6.283185307179586 and -2.2275 197s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 197s [ 0.00168151, 0.00659715, -0.00357926], 197s [-0.00069666, -0.00357926, 0.02854618]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 197s Multiply 6.283185307179586 and 2.2275 197s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 197s _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] 197s _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'] 197s Multiply 4.0 and 1.0 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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)] 197s Multiply 4.0 and (2.474040613088555+0.009j) 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 197s 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'] 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 197s [ 0.00045859, 0.00408395, -0.00178963], 197s [-0.00069666, -0.00178963, 0.03588662]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 197s Multiply 6.283185307179586 and 1.6461 197s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 197s [ 0.00045859, 0.00408395, -0.00178963], 197s [-0.00069666, -0.00178963, 0.03588662]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 197s Multiply 6.283185307179586 and -1.6461 197s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 197s [ 0.00045859, 0.00408395, -0.00178963], 197s [-0.00069666, -0.00178963, 0.03588662]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 197s Multiply 6.283185307179586 and -1.6461 197s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 197s [ 0.00045859, 0.00408395, -0.00178963], 197s [-0.00069666, -0.00178963, 0.03588662]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) 197s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[ 1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 197s Multiply 6.283185307179586 and 1.6461 197s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 197s _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] 197s _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'] 197s Multiply 4.0 and 1.0 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 197s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 197s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 197s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 197s _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'] 197s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 197s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 197s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 197s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 197s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 197s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 197s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 197s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 197s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 197s _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]] 197s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 197s 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)] 197s Multiply 4.0 and (2.474040613088555+0.009j) 197s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 197s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 197s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 197s 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'] 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 197s [ 0.00076432, 0.0043981 , -0.00071585], 197s [ 0.00208999, -0.00071585, 0.02528376]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) 197s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[1., 0., 0.], 197s [0., 1., 0.], 197s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 197s Multiply 6.283185307179586 and 0.8619 197s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 197s [ 0.00076432, 0.0043981 , -0.00071585], 197s [ 0.00208999, -0.00071585, 0.02528376]]) 197s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) 197s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 197s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s _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]] 197s Multiply array([[-1., 0., 0.], 197s [ 0., 1., 0.], 197s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 197s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 197s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 197s Multiply 6.283185307179586 and -0.8619 197s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 197s Multiply -1 and array([0, 0, 3]) 197s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 197s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 197s [ 0., -1., 0.], 197s [ 0., 0., -1.]]) 197s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 197s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 197s [ 0.00076432, 0.0043981 , -0.00071585], 198s [ 0.00208999, -0.00071585, 0.02528376]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 198s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 198s Multiply 6.283185307179586 and -0.8619 198s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 198s Multiply -1 and array([0, 0, 3]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 198s [ 0.00076432, 0.0043981 , -0.00071585], 198s [ 0.00208999, -0.00071585, 0.02528376]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 198s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 198s Multiply 6.283185307179586 and 0.8619 198s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 198s _space_group.multiplicity: is_value True provide_value True value 4 198s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 198s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 198s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 198s _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)'] 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (7.136183774059499+0.032j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 198s [-0.00122291, 0.00518347, -0.00250548], 198s [ 0.00592163, -0.00250548, 0.03507102]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 198s Multiply 6.283185307179586 and 0.7978999999999999 198s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 198s [-0.00122291, 0.00518347, -0.00250548], 198s [ 0.00592163, -0.00250548, 0.03507102]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 198s Multiply 6.283185307179586 and 0.9769 198s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 198s [-0.00122291, 0.00518347, -0.00250548], 198s [ 0.00592163, -0.00250548, 0.03507102]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 198s Multiply 6.283185307179586 and -0.7978999999999999 198s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 198s [-0.00122291, 0.00518347, -0.00250548], 198s [ 0.00592163, -0.00250548, 0.03507102]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 198s Multiply 6.283185307179586 and 0.023100000000000037 198s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (7.136183774059499+0.032j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 198s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 198s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 198s Multiply 6.283185307179586 and 0.7452 198s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 198s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 198s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 198s Multiply 6.283185307179586 and 0.7872 198s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 198s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 198s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 198s Multiply 6.283185307179586 and -0.7452 198s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 198s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 198s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 198s Multiply 6.283185307179586 and 0.21280000000000002 198s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (7.136183774059499+0.032j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 198s [-0.00045859, 0.00518347, -0.00250548], 198s [ 0.00626996, -0.00250548, 0.05219872]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 198s Multiply 6.283185307179586 and 1.1721 198s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 198s [-0.00045859, 0.00518347, -0.00250548], 198s [ 0.00626996, -0.00250548, 0.05219872]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 198s Multiply 6.283185307179586 and 0.46929999999999994 198s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 198s [-0.00045859, 0.00518347, -0.00250548], 198s [ 0.00626996, -0.00250548, 0.05219872]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 198s Multiply 6.283185307179586 and -1.1721 198s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 198s [-0.00045859, 0.00518347, -0.00250548], 198s [ 0.00626996, -0.00250548, 0.05219872]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 198s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 198s Multiply 6.283185307179586 and 0.5307000000000001 198s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.954241951340578+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 198s [ 0. , 0.0056547 , -0.0014317 ], 198s [ 0.00174166, -0.0014317 , 0.01875892]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 198s Multiply 6.283185307179586 and 1.1884 198s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 198s [ 0. , 0.0056547 , -0.0014317 ], 198s [ 0.00174166, -0.0014317 , 0.01875892]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 198s Multiply 6.283185307179586 and 0.6976 198s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 198s [ 0. , 0.0056547 , -0.0014317 ], 198s [ 0.00174166, -0.0014317 , 0.01875892]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 198s Multiply 6.283185307179586 and -1.1884 198s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 198s [ 0. , 0.0056547 , -0.0014317 ], 198s [ 0.00174166, -0.0014317 , 0.01875892]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 198s Multiply 6.283185307179586 and 0.30240000000000006 198s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.954241951340578+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 198s [ 0.00045859, 0.0050264 , -0.00250548], 198s [ 0.00104499, -0.00250548, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 198s Multiply 6.283185307179586 and 1.3129 198s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 198s [ 0.00045859, 0.0050264 , -0.00250548], 198s [ 0.00104499, -0.00250548, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 198s Multiply 6.283185307179586 and 0.5278999999999999 198s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 198s [ 0.00045859, 0.0050264 , -0.00250548], 198s [ 0.00104499, -0.00250548, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 198s Multiply 6.283185307179586 and -1.3129 198s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 198s [ 0.00045859, 0.0050264 , -0.00250548], 198s [ 0.00104499, -0.00250548, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 198s Multiply 6.283185307179586 and 0.47209999999999996 198s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.954241951340578+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 198s [ 0.00168151, 0.00644007, -0.00357926], 198s [ 0.00104499, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.972555898138409 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 198s Multiply 6.283185307179586 and 1.5866 198s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 198s [ 0.00168151, 0.00644007, -0.00357926], 198s [ 0.00104499, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.958730971732089 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 198s Multiply 6.283185307179586 and 0.41100000000000014 198s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 198s [ 0.00168151, 0.00644007, -0.00357926], 198s [ 0.00104499, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.972555898138409 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 198s Multiply 6.283185307179586 and -1.5866 198s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 198s [ 0.00168151, 0.00644007, -0.00357926], 198s [ 0.00104499, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.958730971732089 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 198s Multiply 6.283185307179586 and 0.589 198s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.954241951340578+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 198s [ 0.0021401 , 0.00534055, -0.00357926], 198s [-0.00208999, -0.00357926, 0.03670223]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 198s Multiply 6.283185307179586 and 1.7388 198s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 198s [ 0.0021401 , 0.00534055, -0.00357926], 198s [-0.00208999, -0.00357926, 0.03670223]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 198s Multiply 6.283185307179586 and 0.46699999999999997 198s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 198s [ 0.0021401 , 0.00534055, -0.00357926], 198s [-0.00208999, -0.00357926, 0.03670223]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 198s Multiply 6.283185307179586 and -1.7388 198s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 198s [ 0.0021401 , 0.00534055, -0.00357926], 198s [-0.00208999, -0.00357926, 0.03670223]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 198s Multiply 6.283185307179586 and 0.533 198s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.954241951340578+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 198s [ 0.00168151, 0.00659715, -0.00357926], 198s [-0.00069666, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.972403145927135 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 198s Multiply 6.283185307179586 and 1.6203 198s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 198s [ 0.00168151, 0.00659715, -0.00357926], 198s [-0.00069666, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 198s Multiply 6.283185307179586 and 0.6353000000000001 198s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 198s [ 0.00168151, 0.00659715, -0.00357926], 198s [-0.00069666, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.972403145927135 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 198s Multiply 6.283185307179586 and -1.6203 198s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 198s [ 0.00168151, 0.00659715, -0.00357926], 198s [-0.00069666, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 198s Multiply 6.283185307179586 and 0.3647 198s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.954241951340578+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 198s [ 0.00045859, 0.00408395, -0.00178963], 198s [-0.00069666, -0.00178963, 0.03588662]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 198s Multiply 6.283185307179586 and 1.3462 198s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 198s [ 0.00045859, 0.00408395, -0.00178963], 198s [-0.00069666, -0.00178963, 0.03588662]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 198s Multiply 6.283185307179586 and 0.7487999999999999 198s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 198s [ 0.00045859, 0.00408395, -0.00178963], 198s [-0.00069666, -0.00178963, 0.03588662]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 198s Multiply 6.283185307179586 and -1.3462 198s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 198s [ 0.00045859, 0.00408395, -0.00178963], 198s [-0.00069666, -0.00178963, 0.03588662]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 198s Multiply 6.283185307179586 and 0.2512 198s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.954241951340578+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 198s [ 0.00076432, 0.0043981 , -0.00071585], 198s [ 0.00208999, -0.00071585, 0.02528376]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 198s Multiply 6.283185307179586 and 0.8965 198s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 198s [ 0.00076432, 0.0043981 , -0.00071585], 198s [ 0.00208999, -0.00071585, 0.02528376]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 198s Multiply 6.283185307179586 and 0.8219 198s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 198s [ 0.00076432, 0.0043981 , -0.00071585], 198s [ 0.00208999, -0.00071585, 0.02528376]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 198s Multiply 6.283185307179586 and -0.8965 198s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 198s Multiply -1 and array([0, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 198s [ 0.00076432, 0.0043981 , -0.00071585], 198s [ 0.00208999, -0.00071585, 0.02528376]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 198s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 198s Multiply 6.283185307179586 and 0.17810000000000004 198s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 198s _space_group.multiplicity: is_value True provide_value True value 4 198s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 198s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 198s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 198s _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)'] 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (7.0055715899384134+0.032j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 198s [-0.00122291, 0.00518347, -0.00250548], 198s [ 0.00592163, -0.00250548, 0.03507102]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 198s Multiply 6.283185307179586 and 1.3484 198s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 198s [-0.00122291, 0.00518347, -0.00250548], 198s [ 0.00592163, -0.00250548, 0.03507102]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 198s Multiply 6.283185307179586 and 0.9264 198s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 198s [-0.00122291, 0.00518347, -0.00250548], 198s [ 0.00592163, -0.00250548, 0.03507102]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 198s Multiply 6.283185307179586 and -1.3484 198s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 198s [-0.00122291, 0.00518347, -0.00250548], 198s [ 0.00592163, -0.00250548, 0.03507102]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 198s Multiply 6.283185307179586 and 1.0736 198s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (7.0055715899384134+0.032j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 198s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 198s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 198s Multiply 6.283185307179586 and 1.1461000000000001 198s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 198s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 198s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 198s Multiply 6.283185307179586 and 0.8863 198s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 198s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 198s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 198s Multiply 6.283185307179586 and -1.1461000000000001 198s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 198s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 198s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 198s Multiply 6.283185307179586 and 1.1137000000000001 198s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (7.0055715899384134+0.032j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 198s [-0.00045859, 0.00518347, -0.00250548], 198s [ 0.00626996, -0.00250548, 0.05219872]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 198s Multiply 6.283185307179586 and 1.4222000000000001 198s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 198s [-0.00045859, 0.00518347, -0.00250548], 198s [ 0.00626996, -0.00250548, 0.05219872]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 198s Multiply 6.283185307179586 and 0.7192 198s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 198s [-0.00045859, 0.00518347, -0.00250548], 198s [ 0.00626996, -0.00250548, 0.05219872]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 198s Multiply 6.283185307179586 and -1.4222000000000001 198s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 198s [-0.00045859, 0.00518347, -0.00250548], 198s [ 0.00626996, -0.00250548, 0.05219872]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 198s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 198s Multiply 6.283185307179586 and 1.2808000000000002 198s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.815547239854071+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 198s [ 0. , 0.0056547 , -0.0014317 ], 198s [ 0.00174166, -0.0014317 , 0.01875892]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 198s Multiply 6.283185307179586 and 1.6054 198s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 198s [ 0. , 0.0056547 , -0.0014317 ], 198s [ 0.00174166, -0.0014317 , 0.01875892]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.965677067624235 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 198s Multiply 6.283185307179586 and 0.7806 198s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 198s [ 0. , 0.0056547 , -0.0014317 ], 198s [ 0.00174166, -0.0014317 , 0.01875892]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 198s Multiply 6.283185307179586 and -1.6054 198s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 198s [ 0. , 0.0056547 , -0.0014317 ], 198s [ 0.00174166, -0.0014317 , 0.01875892]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.965677067624235 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 198s Multiply 6.283185307179586 and 1.2194 198s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.815547239854071+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 198s [ 0.00045859, 0.0050264 , -0.00250548], 198s [ 0.00104499, -0.00250548, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 198s Multiply 6.283185307179586 and 1.6274 198s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 198s [ 0.00045859, 0.0050264 , -0.00250548], 198s [ 0.00104499, -0.00250548, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 198s Multiply 6.283185307179586 and 0.7133999999999999 198s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 198s [ 0.00045859, 0.0050264 , -0.00250548], 198s [ 0.00104499, -0.00250548, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 198s Multiply 6.283185307179586 and -1.6274 198s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 198s [ 0.00045859, 0.0050264 , -0.00250548], 198s [ 0.00104499, -0.00250548, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 198s Multiply 6.283185307179586 and 1.2866 198s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.815547239854071+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 198s [ 0.00168151, 0.00644007, -0.00357926], 198s [ 0.00104499, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 198s Multiply 6.283185307179586 and 1.8655 198s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 198s [ 0.00168151, 0.00644007, -0.00357926], 198s [ 0.00104499, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 198s Multiply 6.283185307179586 and 0.6321000000000002 198s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 198s [ 0.00168151, 0.00644007, -0.00357926], 198s [ 0.00104499, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 198s Multiply 6.283185307179586 and -1.8655 198s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 198s [ 0.00168151, 0.00644007, -0.00357926], 198s [ 0.00104499, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 198s Multiply 6.283185307179586 and 1.3679 198s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.815547239854071+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 198s [ 0.0021401 , 0.00534055, -0.00357926], 198s [-0.00208999, -0.00357926, 0.03670223]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 198s Multiply 6.283185307179586 and 2.0805 198s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 198s [ 0.0021401 , 0.00534055, -0.00357926], 198s [-0.00208999, -0.00357926, 0.03670223]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 198s Multiply 6.283185307179586 and 0.6253000000000001 198s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 198s [ 0.0021401 , 0.00534055, -0.00357926], 198s [-0.00208999, -0.00357926, 0.03670223]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 198s Multiply 6.283185307179586 and -2.0805 198s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 198s [ 0.0021401 , 0.00534055, -0.00357926], 198s [-0.00208999, -0.00357926, 0.03670223]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 198s Multiply 6.283185307179586 and 1.3747 198s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.815547239854071+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 198s [ 0.00168151, 0.00659715, -0.00357926], 198s [-0.00069666, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 198s Multiply 6.283185307179586 and 2.0648 198s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 198s [ 0.00168151, 0.00659715, -0.00357926], 198s [-0.00069666, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 198s Multiply 6.283185307179586 and 0.6908 198s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 198s [ 0.00168151, 0.00659715, -0.00357926], 198s [-0.00069666, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 198s Multiply 6.283185307179586 and -2.0648 198s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 198s [ 0.00168151, 0.00659715, -0.00357926], 198s [-0.00069666, -0.00357926, 0.02854618]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 198s Multiply 6.283185307179586 and 1.3092000000000001 198s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.815547239854071+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 198s [ 0.00045859, 0.00408395, -0.00178963], 198s [-0.00069666, -0.00178963, 0.03588662]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 198s Multiply 6.283185307179586 and 1.8259 198s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 198s [ 0.00045859, 0.00408395, -0.00178963], 198s [-0.00069666, -0.00178963, 0.03588662]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 198s Multiply 6.283185307179586 and 0.7690999999999999 198s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 198s [ 0.00045859, 0.00408395, -0.00178963], 198s [-0.00069666, -0.00178963, 0.03588662]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 198s Multiply 6.283185307179586 and -1.8259 198s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 198s [ 0.00045859, 0.00408395, -0.00178963], 198s [-0.00069666, -0.00178963, 0.03588662]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 198s Multiply 6.283185307179586 and 1.2309 198s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 198s _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] 198s _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'] 198s Multiply 4.0 and 1.0 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 198s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 198s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 198s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 198s _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'] 198s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 198s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 198s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 198s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 198s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 198s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 198s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 198s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 198s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 198s _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]] 198s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 198s 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)] 198s Multiply 4.0 and (4.815547239854071+0.009j) 198s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 198s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 198s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 198s 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'] 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 198s [ 0.00076432, 0.0043981 , -0.00071585], 198s [ 0.00208999, -0.00071585, 0.02528376]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) 198s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[1., 0., 0.], 198s [0., 1., 0.], 198s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 198s Multiply 6.283185307179586 and 1.3514 198s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 198s [ 0.00076432, 0.0043981 , -0.00071585], 198s [ 0.00208999, -0.00071585, 0.02528376]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., 1., 0.], 198s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 198s Multiply 6.283185307179586 and 0.8669999999999999 198s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 198s [ 0.00076432, 0.0043981 , -0.00071585], 198s [ 0.00208999, -0.00071585, 0.02528376]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) 198s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[-1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 198s Multiply 6.283185307179586 and -1.3514 198s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 198s Multiply -1 and array([1, 1, 1]) 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 198s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 198s [ 0.00076432, 0.0043981 , -0.00071585], 198s [ 0.00208999, -0.00071585, 0.02528376]]) 198s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) 198s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 198s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 198s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 198s _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]] 198s Multiply array([[ 1., 0., 0.], 198s [ 0., -1., 0.], 198s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 198s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 198s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 198s Multiply 6.283185307179586 and 1.133 198s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 198s _space_group.multiplicity: is_value True provide_value True value 4 198s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.index_k', '_refln.form_factor_table'] 198s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 198s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 198s 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']} 199s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)]. 199s Function passed variables (-24.483011935688943-0.14531513873147284j) 199s Function passed variables (-32.10013070476691-0.022105624142555236j) 199s Function passed variables (6.968572973478574+0.03567944175180271j) 199s Adding _refln.f_calc, found pre-existing names: ['_refln.f_complex', '_refln.index_h', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.index_k', '_refln.form_factor_table'] 199s _refln.f_complex: is_value True provide_value False value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 199s Turning [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] into string 199s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 199s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 199s 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']} 199s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 199s CIF_CORE3.0.06 is a DDLm dictionary 199s Import mode All applied to following frames 200s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 200s TEMPL_ATTR1.4.08 is a DDLm dictionary 200s Import mode All applied to following frames 200s [] 200s Loopable cats:[] 200s Expansion list:{} 200s Expansion cat/obj values: {} 200s Keys for categories{} 200s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 200s COM_VAL1.4.05 is a DDLm dictionary 200s Import mode All applied to following frames 200s [] 200s Loopable cats:[] 200s Expansion list:{} 200s Expansion cat/obj values: {} 200s Keys for categories{} 200s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 200s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 200s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 200s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 201s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 201s Doing full dictionary initialisation 201s Target id: _reflns_shell.d_res_limits 201s Found explicit loop category alias: s for reflns_shell 201s Target id: _cell.reciprocal_vector_b 201s Found explicit loop category alias: c for cell 201s Target id: _refine_diff.density_min 201s Target id: _geom_angle.value 201s Found explicit loop category alias: a for geom_angle 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _refine_ls.f_calc_precision 201s Target id: _space_group.multiplicity 201s Target id: _atom_sites_cartn_transform.matrix 201s Target id: _cell.volume 201s Found explicit loop category alias: c for cell 201s Target id: _atom_site.tensor_beta 201s Found explicit loop category alias: a for atom_site 201s Target id: _reflns.limit_min 201s Found explicit loop category alias: t for reflns 201s Target id: _atom_type_scat.dispersion_real 201s Found explicit loop category alias: q for atom_type_scat 201s Target id: _atom_type_scat.hi_ang_fox_coeffs 201s Found explicit loop category alias: t for atom_type_scat 201s Target id: _model_site.radius_bond 201s Found explicit loop category alias: m for model_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_type 201s Target id: _model_site.fract_xyz 201s Found explicit loop category alias: m for model_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _exptl_crystal_face.hkl 201s Found explicit loop category alias: f for exptl_crystal_face 201s Target id: _atom_sites_cartn_transform.vector 201s Target id: _cell.reciprocal_vector_c 201s Found explicit loop category alias: c for cell 201s Target id: _refln.f_calc 201s Target id: _cell.metric_tensor 201s Found explicit loop category alias: c for cell 201s Target id: _atom_sites_cartn_transform.mat_13 201s Target id: _display_colour.rgb 201s Found explicit loop category alias: c for display_colour 201s Target id: _diffrn_refln.hkl 201s Found explicit loop category alias: a for diffrn_refln 201s Target id: _geom_hbond.distance_da 201s Found explicit loop category alias: g for geom_hbond 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _diffrn_orient_matrix.ubij 201s Found explicit loop category alias: o for diffrn_orient_matrix 201s Target id: _atom_sites_fract_transform.vector 201s Found explicit loop category alias: t for atom_sites_fract_transform 201s Target id: _model_site.adp_matrix_beta 201s Found explicit loop category alias: m for model_site 201s Set sub_subject to atom_site 201s Set sub_subject to space_group_symop 201s Target id: _atom_type.number_in_cell 201s Found explicit loop category alias: t for atom_type 201s Target id: _refine_diff.density_max 201s Target id: _model_site.type_symbol 201s Target id: _refln.d_spacing 201s Target id: _exptl_crystal.density_diffrn 201s Target id: _atom_sites_cartn_transform.mat_11 201s Target id: _geom_bond.distance 201s Found explicit loop category alias: b for geom_bond 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _cell.reciprocal_orthogonal_matrix 201s Target id: _space_group_symop.rt 201s Target id: _reflns.limit_max 201s Found explicit loop category alias: t for reflns 201s Target id: _atom_type_scat.dispersion_imag 201s Found explicit loop category alias: q for atom_type_scat 201s Target id: _cell.reciprocal_metric_tensor 201s Found explicit loop category alias: c for cell 201s Target id: _atom_sites_cartn_transform.mat_21 201s Target id: _refln.intensity_calc 201s Target id: _cell.reciprocal_angle_gamma 201s Found explicit loop category alias: c for cell 201s Target id: _refln.phase_calc 201s Target id: _refln.f_complex 201s Found explicit loop category alias: r for refln 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_type_scat 201s Target id: _exptl_crystal.colour 201s Target id: _diffrn_standard_refln.hkl 201s Found explicit loop category alias: d for diffrn_standard_refln 201s Target id: _refine_ls.r_factor_all 201s Target id: _atom_sites_fract_transform.matrix 201s Found explicit loop category alias: a for atom_sites_fract_transform 201s Target id: _atom_type.radius_contact 201s Target id: _space_group_symop.id 201s Target id: _refln.b_calc 201s Target id: _refine_diff.density_rms 201s Target id: _cell.orthogonal_matrix 201s Found explicit loop category alias: c for cell 201s Target id: _cell.vector_c 201s Target id: _diffrn_reflns_transf_matrix.tij 201s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 201s Target id: _atom_site.cartn_xyz 201s Found explicit loop category alias: a for atom_site 201s Target id: _geom_hbond.distance_dh 201s Found explicit loop category alias: g for geom_hbond 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _diffrn_reflns.limit_max 201s Found explicit loop category alias: t for diffrn_reflns 201s Target id: _refln.b_meas 201s Target id: _cell.convert_uij_to_betaij 201s Found explicit loop category alias: c for cell 201s Target id: _cell.vector_a 201s Target id: _atom_site_aniso.type_symbol 201s Target id: _atom_type_scat.cromer_mann_coeffs 201s Found explicit loop category alias: t for atom_type_scat 201s Target id: geom_contact 201s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 201s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 201s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 201s 201s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for __pi2 in __loop_range2: 201s if ciffile["_model_site.symop"][__pi2]!='1_555': 201s continue 201s 201s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 201s 201s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 201s 201s label = ciffile["_model_site.label"][__pi2] 201s 201s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_space_group_symop.id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range3 = range(len(ciffile[__pycitems[0]])) 201s for ns in __loop_range3: 201s 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]) 201s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 201s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 201s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 201s tran = list( StarList([i,j,k])) 201s bxyz = drel_runtime.drel_add(axyz,tran) 201s 201s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 201s 201s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 201s 201s if dradc: 201s continue 201s 201s 201s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 201s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 201s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 201s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 201s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 201s 201s 201s 201s 201s 201s 201s 201s 201s 201s 201s 201s 201s Target id: _atom_sites_cartn_transform.mat_32 201s Target id: _atom_site.type_symbol 201s Target id: _refln.a_meas 201s Target id: _cell.atomic_mass 201s Target id: _refln.f_meas_su 201s Target id: _cell.convert_uiso_to_uij 201s Found explicit loop category alias: c for cell 201s Target id: _cell.reciprocal_angle_beta 201s Found explicit loop category alias: c for cell 201s Target id: _atom_site.fract_xyz 201s Found explicit loop category alias: a for atom_site 201s Target id: _atom_site.site_symmetry_multiplicity 201s Found explicit loop category alias: a for atom_site 201s Target id: _atom_type.key 201s Target id: _space_group_symop.t 201s Target id: _space_group.crystal_system 201s Target id: geom_bond 201s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 201s dmin = ciffile['_geom.bond_distance_min'] 201s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for i in __loop_range1: 201s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 201s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for j in __loop_range2: 201s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 201s continue 201s 201s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 201s 201s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 201s continue 201s 201s 201s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 201s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 201s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 201s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 201s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 201s 201s 201s 201s 201s 201s 201s Target id: _atom_site_aniso.matrix_u 201s Found explicit loop category alias: a for atom_site_aniso 201s Target id: _cell.reciprocal_length_a 201s Target id: _refln.f_squared_calc 201s Target id: _space_group_symop.r 201s Target id: _cell.reciprocal_length_b 201s Target id: _refln.a_calc 201s Target id: _atom_type_scat.dispersion 201s Found explicit loop category alias: s for atom_type_scat 201s Target id: _geom_contact.distance 201s Found explicit loop category alias: c for geom_contact 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _cell.vector_b 201s Target id: geom_torsion 201s Syntax error at position 1410, line 46157 token =, value = 201s Surrounding text: .atom_site_label_1 = m1.label 201s .atom_site_label_2 *= m2.label 201s .atom_site_label_3 = m3.label 201s 201s Syntax error in method for geom_torsion; leaving as is 201s ("", 'SyntaxError()') 201s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 201s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 201s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 201s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 201s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 201s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 201s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 201s tok = call_errorfunc(self.errorfunc, errtoken, self) 201s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 201s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 201s r = errorfunc(token) 201s ^^^^^^^^^^^^^^^^ 201s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 201s raise SyntaxError 201s None 201s Target id: _atom_sites_cartn_transform.mat_33 201s Target id: _cell.reciprocal_length_c 201s Target id: _atom_sites_cartn_transform.mat_23 201s Target id: _diffrn_orient_refln.hkl 201s Found explicit loop category alias: a for diffrn_orient_refln 201s Target id: model_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_type 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_type 201s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 201s atomlist = list() 201s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_atom_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 201s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 201s 201s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 201s 201s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 201s 201s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 201s 201s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 201s 201s 201s molelist = list() 201s dmin = ciffile['_geom.bond_distance_min'] 201s m = 0 201s n = 0 201s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 201s if m1!=0: 201s continue 201s 201s m = drel_runtime.aug_add(m,1) 201s 201s n = drel_runtime.aug_add(n,1) 201s 201s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 201s 201s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 201s 201s while True: 201s connect = "no" 201s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 201s if m2!=m: 201s continue 201s 201s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 201s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 201s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_space_group_symop.id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for ns in __loop_range2: 201s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 201s bxyz,tran = Closest( axyz,a2,ciffile) 201s 201s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 201s 201s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 201s 201s if d>dmin and d %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_atom_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 201s if type not in typelist: 201s typelist = drel_runtime.aug_append(typelist,type) 201s 201s 201s 201s for type in copy(typelist): 201s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 201s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 201s 201s 201s 201s Target id: _geom_hbond.angle_dha 201s Found explicit loop category alias: a for geom_hbond 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _refln.f_squared_meas 201s Target id: _atom_sites_cartn_transform.mat_12 201s Target id: _cell_measurement_refln.hkl 201s Found explicit loop category alias: c for cell_measurement_refln 201s Target id: geom_angle 201s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 201s dmin = ciffile['_geom.bond_distance_min'] 201s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for i in __loop_range1: 201s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 201s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for j in __loop_range2: 201s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 201s continue 201s 201s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 201s 201s d1 = numpy.linalg.norm( v1) 201s 201s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 201s continue 201s 201s 201s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 201s 201s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range3 = range(len(ciffile[__pycitems[0]])) 201s __loop_range3 = [a for a in __loop_range3 if a > j] 201s for k in __loop_range3: 201s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 201s continue 201s 201s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 201s 201s d2 = numpy.linalg.norm( v2) 201s 201s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 201s continue 201s 201s 201s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 201s 201s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 201s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 201s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 201s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 201s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 201s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 201s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 201s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 201s 201s 201s 201s 201s 201s 201s 201s 201s Target id: _refln.f_meas 201s Target id: _cell.reciprocal_angle_alpha 201s Found explicit loop category alias: c for cell 201s Target id: _refln.f_squared_meas_su 201s Target id: _space_group_symop.seitz_matrix 201s Target id: _exptl_crystal.f_000 201s Target id: _refln.form_factor_table 201s Found explicit loop category alias: r for refln 201s Target id: _model_site.adp_eigen_system 201s Target id: _model_site.radius_contact 201s Found explicit loop category alias: m for model_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_type 201s Target id: _atom_sites_cartn_transform.mat_31 201s Target id: _cell.reciprocal_vector_a 201s Found explicit loop category alias: c for cell 201s Target id: _geom_hbond.distance_ha 201s Found explicit loop category alias: g for geom_hbond 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s 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 }"] 201s 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 }'] 201s 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 }"] 201s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 201s 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 }'] 201s 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 }"] 201s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 201s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 201s def SymKey (s,ciffile): 201s if s=='.': 201s n = 1 201s 201s else: 201s n = int( s[0]) 201s 201s SymKey = n 201s 201s 201s return SymKey 201s 201s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 201s def SeitzFromJones (j,ciffile): 201s joneschrs = "123456xyz/,+- " 201s 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') 201s 201s axis = 0 201s 201s sign = 1 201s 201s inum = 0 201s 201s for i in range(0,numpy.subtract(len( j),1)+1,1): 201s c = j[i] 201s if c not in joneschrs: 201s print( 'illegal char in symmetry xyz') 201s 201s 201s if c==' ': 201s continue 201s 201s 201s if c==',': 201s axis = drel_runtime.aug_add(axis,1) 201s inum = 0 201s 201s sign = 1 201s 201s 201s elif c=='+': 201s sign = drel_runtime.drel_dot(+1,1) 201s 201s elif c=='-': 201s sign = drel_runtime.drel_dot(-1,1) 201s 201s elif c=='x': 201s s[axis,0] = sign 201s 201s elif c=='y': 201s s[axis,1] = sign 201s 201s elif c=='z': 201s s[axis,2] = sign 201s 201s else: 201s if inum==0: 201s m = int( c) 201s 201s if inum==1 and c!='/': 201s print( 'illegal num in symmetry xyz') 201s 201s 201s if inum==2: 201s n = int( c) 201s if n==5: 201s print( 'illegal translation in symmetry xyz') 201s 201s 201s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 201s 201s sign = 1 201s 201s 201s 201s inum = drel_runtime.aug_add(inum,1) 201s 201s 201s 201s 201s 201s SeitzFromJones = s 201s 201s 201s return SeitzFromJones 201s 201s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 201s def Symop (n,t,ciffile): 201s d = drel_runtime.drel_add(t,5) 201s 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])) 201s 201s 201s return Symop 201s 201s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 201s def AtomType (s,ciffile): 201s m = len( s) 201s n = 1 201s 201s if m>1 and s[1] not in '0123456789': 201s n = 2 201s 201s 201s if m>2 and s[2] in '+-': 201s n = 3 201s 201s 201s if m>3 and s[3] in '+-': 201s n = 4 201s 201s 201s AtomType = s[0:n] 201s 201s 201s return AtomType 201s 201s Set sub_subject to space_group_symop 201s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 201s def SymEquiv (c,x,ciffile): 201s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 201s 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)) 201s 201s 201s return SymEquiv 201s 201s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 201s def SymLat (s,ciffile): 201s if s[0]==' ': 201s v = StarList([5,5,5]) 201s 201s else: 201s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 201s 201s SymLat = numpy.subtract(v,5) 201s 201s 201s return SymLat 201s 201s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 201s def Closest (v,w,ciffile): 201s d = numpy.subtract(v,w) 201s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 201s 201s Closest = list( [drel_runtime.drel_add(v,t),t]) 201s 201s 201s return Closest 201s 201s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 201s All recursive calls will set allow_defaults to False 201s Recursion watch: call stack: ['_atom_type.number_in_cell'] 201s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 201s Executing function for _atom_type.number_in_cell: 201s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 201s Function passed variables 'o' 201s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 201s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 201s _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)'] 201s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 201s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 201s Executing function for _atom_site.type_symbol: 201s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 201s Function passed variables 'o1' 201s Function passed variables 'o2' 201s Function passed variables 'o3' 201s Function passed variables 'c1' 201s Function passed variables 'c2' 201s Function passed variables 'c3' 201s Function passed variables 'c4' 201s Function passed variables 'c5' 201s Function passed variables 'c6' 201s Function passed variables 'c7' 201s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 201s _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)'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s 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']} 201s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _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'] 201s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 201s 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'])] 201s Executing function for _atom_site.site_symmetry_multiplicity: 201s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 201s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 201s Executing function for _atom_site.fract_xyz: 201s _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)'] 201s _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)'] 201s _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)'] 201s Function passed variables 0.5505 0.6374 0.1605 201s Function passed variables 0.4009 0.5162 0.229 201s Function passed variables 0.2501 0.5707 0.6014 201s Function passed variables 0.417 0.693 0.4954 201s Function passed variables 0.3145 0.6704 0.6425 201s Function passed variables 0.2789 0.7488 0.8378 201s Function passed variables 0.3417 0.8529 0.8859 201s Function passed variables 0.4445 0.8778 0.7425 201s Function passed variables 0.4797 0.7975 0.5487 201s Function passed variables 0.4549 0.6092 0.2873 201s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 201s _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)'] 201s _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]] 201s 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']} 201s 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]] 201s Function passed variables [0.5505, 0.6374, 0.1605] 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz'] 201s _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'] 201s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 201s Aliases for _space_group_symop.r: [] 201s Executing function for _space_group_symop.r: 201s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 201s Aliases for _space_group_symop.seitz_matrix: [] 201s Executing function for _space_group_symop.seitz_matrix: 201s _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'] 201s Function passed variables '+x,+y,+z' 201s Multiply 1 and 1 201s Multiply 1 and 1 201s Multiply 1 and 1 201s Function passed variables '1/2-x,1/2+y,-z' 201s Multiply 1 and 1 201s Multiply -1 and 1 201s Multiply 1 and 1 201s Multiply 1 and 1 201s Multiply -1 and 1 201s Function passed variables '-x,-y,-z' 201s Multiply -1 and 1 201s Multiply -1 and 1 201s Multiply -1 and 1 201s Function passed variables '1/2+x,1/2-y,+z' 201s Multiply 1 and 1 201s Multiply 1 and 1 201s Multiply 1 and 1 201s Multiply -1 and 1 201s Multiply 1 and 1 201s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 201s _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'] 201s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 201s 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']} 201s 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]]] 201s 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]] 201s 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]] 201s 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]] 201s 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]] 201s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 201s _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'] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s 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']} 201s 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]]] 201s 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] 201s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 201s Aliases for _space_group_symop.t: [] 201s Executing function for _space_group_symop.t: 201s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 201s Function passed variables array([[1., 0., 0., 0.], 201s [0., 1., 0., 0.], 201s [0., 0., 1., 0.], 201s [0., 0., 0., 1.]]) 201s Function passed variables array([[-1. , 0. , 0. , 0.5], 201s [ 0. , 1. , 0. , 0.5], 201s [ 0. , 0. , -1. , 0. ], 201s [ 0. , 0. , 0. , 1. ]]) 201s Function passed variables array([[-1., 0., 0., 0.], 201s [ 0., -1., 0., 0.], 201s [ 0., 0., -1., 0.], 201s [ 0., 0., 0., 1.]]) 201s Function passed variables array([[ 1. , 0. , 0. , 0.5], 201s [ 0. , -1. , 0. , 0.5], 201s [ 0. , 0. , 1. , 0. ], 201s [ 0. , 0. , 0. , 1. ]]) 201s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 201s _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'] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s 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']} 201s 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]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., 1., 0.], 201s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[ 1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 201s Aliases for _space_group.multiplicity: [] 201s Executing function for _space_group.multiplicity: 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 201s _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'] 201s Set _space_group.multiplicity to derived value 4 201s Function passed variables [0.4009, 0.5162, 0.229] 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 201s _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'] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[1., 0., 0.], 201s [0., 1., 0.], 201s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., 1., 0.], 201s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[ 1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group.multiplicity: is_value True provide_value True value 4 201s Function passed variables [0.2501, 0.5707, 0.6014] 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 201s _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'] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[1., 0., 0.], 201s [0., 1., 0.], 201s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., 1., 0.], 201s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[ 1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group.multiplicity: is_value True provide_value True value 4 201s Function passed variables [0.417, 0.693, 0.4954] 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 201s _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'] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[1., 0., 0.], 201s [0., 1., 0.], 201s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., 1., 0.], 201s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[ 1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group.multiplicity: is_value True provide_value True value 4 201s Function passed variables [0.3145, 0.6704, 0.6425] 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 201s _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'] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[1., 0., 0.], 201s [0., 1., 0.], 201s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., 1., 0.], 201s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[ 1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group.multiplicity: is_value True provide_value True value 4 201s Function passed variables [0.2789, 0.7488, 0.8378] 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 201s _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'] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[1., 0., 0.], 201s [0., 1., 0.], 201s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., 1., 0.], 201s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[ 1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group.multiplicity: is_value True provide_value True value 4 201s Function passed variables [0.3417, 0.8529, 0.8859] 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 201s _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'] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[1., 0., 0.], 201s [0., 1., 0.], 201s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., 1., 0.], 201s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[ 1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group.multiplicity: is_value True provide_value True value 4 201s Function passed variables [0.4445, 0.8778, 0.7425] 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 201s _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'] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[1., 0., 0.], 201s [0., 1., 0.], 201s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., 1., 0.], 201s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[ 1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group.multiplicity: is_value True provide_value True value 4 201s Function passed variables [0.4797, 0.7975, 0.5487] 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 201s _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'] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[1., 0., 0.], 201s [0., 1., 0.], 201s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., 1., 0.], 201s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[ 1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group.multiplicity: is_value True provide_value True value 4 201s Function passed variables [0.4549, 0.6092, 0.2873] 201s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 201s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 201s _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'] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[1., 0., 0.], 201s [0., 1., 0.], 201s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., 1., 0.], 201s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[-1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 201s Multiply array([[ 1., 0., 0.], 201s [ 0., -1., 0.], 201s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 201s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 201s _space_group.multiplicity: is_value True provide_value True value 4 201s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 201s _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)'] 201s _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] 201s 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']} 201s 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] 201s Multiply 1.0 and 4.0 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _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'] 201s _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] 201s Multiply 1.0 and 4.0 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _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'] 201s _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] 201s Multiply 1.0 and 4.0 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s Function passed variables 'c' 201s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 201s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 201s _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)'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _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'] 201s _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] 201s Multiply 1.0 and 4.0 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _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'] 201s _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] 201s Multiply 1.0 and 4.0 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _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'] 201s _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] 201s Multiply 1.0 and 4.0 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _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'] 201s _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] 201s Multiply 1.0 and 4.0 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _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'] 201s _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] 201s Multiply 1.0 and 4.0 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _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'] 201s _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] 201s Multiply 1.0 and 4.0 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _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'] 201s _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] 201s Multiply 1.0 and 4.0 201s Function passed variables 'h' 201s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 201s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 201s _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)'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 201s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol'] 201s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 201s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 201s Turning [12.0, 28.0, 0.0] into string 204s 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']}x 204s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 204s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 204s CIF_CORE3.0.06 is a DDLm dictionary 204s Import mode All applied to following frames 204s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 204s TEMPL_ATTR1.4.08 is a DDLm dictionary 204s Import mode All applied to following frames 204s [] 204s Loopable cats:[] 204s Expansion list:{} 204s Expansion cat/obj values: {} 204s Keys for categories{} 204s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 204s COM_VAL1.4.05 is a DDLm dictionary 204s Import mode All applied to following frames 204s [] 204s Loopable cats:[] 204s Expansion list:{} 204s Expansion cat/obj values: {} 204s Keys for categories{} 204s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 204s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 204s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 204s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 204s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 204s Doing full dictionary initialisation 204s Target id: _reflns_shell.d_res_limits 204s Found explicit loop category alias: s for reflns_shell 204s Target id: _cell.reciprocal_vector_b 204s Found explicit loop category alias: c for cell 204s Target id: _refine_diff.density_min 204s Target id: _geom_angle.value 204s Found explicit loop category alias: a for geom_angle 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _refine_ls.f_calc_precision 204s Target id: _space_group.multiplicity 204s Target id: _atom_sites_cartn_transform.matrix 204s Target id: _cell.volume 204s Found explicit loop category alias: c for cell 204s Target id: _atom_site.tensor_beta 204s Found explicit loop category alias: a for atom_site 204s Target id: _reflns.limit_min 204s Found explicit loop category alias: t for reflns 204s Target id: _atom_type_scat.dispersion_real 204s Found explicit loop category alias: q for atom_type_scat 204s Target id: _atom_type_scat.hi_ang_fox_coeffs 204s Found explicit loop category alias: t for atom_type_scat 204s Target id: _model_site.radius_bond 204s Found explicit loop category alias: m for model_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_type 204s Target id: _model_site.fract_xyz 204s Found explicit loop category alias: m for model_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _exptl_crystal_face.hkl 204s Found explicit loop category alias: f for exptl_crystal_face 204s Target id: _atom_sites_cartn_transform.vector 204s Target id: _cell.reciprocal_vector_c 204s Found explicit loop category alias: c for cell 204s Target id: _refln.f_calc 204s Target id: _cell.metric_tensor 204s Found explicit loop category alias: c for cell 204s Target id: _atom_sites_cartn_transform.mat_13 204s Target id: _display_colour.rgb 204s Found explicit loop category alias: c for display_colour 204s Target id: _diffrn_refln.hkl 204s Found explicit loop category alias: a for diffrn_refln 204s Target id: _geom_hbond.distance_da 204s Found explicit loop category alias: g for geom_hbond 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _diffrn_orient_matrix.ubij 204s Found explicit loop category alias: o for diffrn_orient_matrix 204s Target id: _atom_sites_fract_transform.vector 204s Found explicit loop category alias: t for atom_sites_fract_transform 204s Target id: _model_site.adp_matrix_beta 204s Found explicit loop category alias: m for model_site 204s Set sub_subject to atom_site 204s Set sub_subject to space_group_symop 204s Target id: _atom_type.number_in_cell 204s Found explicit loop category alias: t for atom_type 204s Target id: _refine_diff.density_max 204s Target id: _model_site.type_symbol 204s Target id: _refln.d_spacing 204s Target id: _exptl_crystal.density_diffrn 204s Target id: _atom_sites_cartn_transform.mat_11 204s Target id: _geom_bond.distance 204s Found explicit loop category alias: b for geom_bond 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _cell.reciprocal_orthogonal_matrix 204s Target id: _space_group_symop.rt 204s Target id: _reflns.limit_max 204s Found explicit loop category alias: t for reflns 204s Target id: _atom_type_scat.dispersion_imag 204s Found explicit loop category alias: q for atom_type_scat 204s Target id: _cell.reciprocal_metric_tensor 204s Found explicit loop category alias: c for cell 204s Target id: _atom_sites_cartn_transform.mat_21 204s Target id: _refln.intensity_calc 204s Target id: _cell.reciprocal_angle_gamma 204s Found explicit loop category alias: c for cell 204s Target id: _refln.phase_calc 204s Target id: _refln.f_complex 204s Found explicit loop category alias: r for refln 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_type_scat 204s Target id: _exptl_crystal.colour 204s Target id: _diffrn_standard_refln.hkl 204s Found explicit loop category alias: d for diffrn_standard_refln 204s Target id: _refine_ls.r_factor_all 204s Target id: _atom_sites_fract_transform.matrix 204s Found explicit loop category alias: a for atom_sites_fract_transform 204s Target id: _atom_type.radius_contact 204s Target id: _space_group_symop.id 204s Target id: _refln.b_calc 204s Target id: _refine_diff.density_rms 204s Target id: _cell.orthogonal_matrix 204s Found explicit loop category alias: c for cell 204s Target id: _cell.vector_c 204s Target id: _diffrn_reflns_transf_matrix.tij 204s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 204s Target id: _atom_site.cartn_xyz 204s Found explicit loop category alias: a for atom_site 204s Target id: _geom_hbond.distance_dh 204s Found explicit loop category alias: g for geom_hbond 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _diffrn_reflns.limit_max 204s Found explicit loop category alias: t for diffrn_reflns 204s Target id: _refln.b_meas 204s Target id: _cell.convert_uij_to_betaij 204s Found explicit loop category alias: c for cell 204s Target id: _cell.vector_a 204s Target id: _atom_site_aniso.type_symbol 204s Target id: _atom_type_scat.cromer_mann_coeffs 204s Found explicit loop category alias: t for atom_type_scat 204s Target id: geom_contact 204s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 204s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range1 = range(len(ciffile[__pycitems[0]])) 204s for __pi1 in __loop_range1: 204s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 204s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 204s 204s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range2 = range(len(ciffile[__pycitems[0]])) 204s for __pi2 in __loop_range2: 204s if ciffile["_model_site.symop"][__pi2]!='1_555': 204s continue 204s 204s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 204s 204s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 204s 204s label = ciffile["_model_site.label"][__pi2] 204s 204s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_space_group_symop.id'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range3 = range(len(ciffile[__pycitems[0]])) 204s for ns in __loop_range3: 204s 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]) 204s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 204s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 204s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 204s tran = list( StarList([i,j,k])) 204s bxyz = drel_runtime.drel_add(axyz,tran) 204s 204s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 204s 204s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 204s 204s if dradc: 204s continue 204s 204s 204s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 204s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 204s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 204s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 204s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 204s 204s 204s 204s 204s 204s 204s 204s 204s 204s 204s 204s 204s Target id: _atom_sites_cartn_transform.mat_32 204s Target id: _atom_site.type_symbol 204s Target id: _refln.a_meas 204s Target id: _cell.atomic_mass 204s Target id: _refln.f_meas_su 204s Target id: _cell.convert_uiso_to_uij 204s Found explicit loop category alias: c for cell 204s Target id: _cell.reciprocal_angle_beta 204s Found explicit loop category alias: c for cell 204s Target id: _atom_site.fract_xyz 204s Found explicit loop category alias: a for atom_site 204s Target id: _atom_site.site_symmetry_multiplicity 204s Found explicit loop category alias: a for atom_site 204s Target id: _atom_type.key 204s Target id: _space_group_symop.t 204s Target id: _space_group.crystal_system 204s Target id: geom_bond 204s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 204s dmin = ciffile['_geom.bond_distance_min'] 204s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range1 = range(len(ciffile[__pycitems[0]])) 204s for i in __loop_range1: 204s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 204s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range2 = range(len(ciffile[__pycitems[0]])) 204s for j in __loop_range2: 204s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 204s continue 204s 204s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 204s 204s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 204s continue 204s 204s 204s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 204s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 204s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 204s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 204s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 204s 204s 204s 204s 204s 204s 204s Target id: _atom_site_aniso.matrix_u 204s Found explicit loop category alias: a for atom_site_aniso 204s Target id: _cell.reciprocal_length_a 204s Target id: _refln.f_squared_calc 204s Target id: _space_group_symop.r 204s Target id: _cell.reciprocal_length_b 204s Target id: _refln.a_calc 204s Target id: _atom_type_scat.dispersion 204s Found explicit loop category alias: s for atom_type_scat 204s Target id: _geom_contact.distance 204s Found explicit loop category alias: c for geom_contact 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _cell.vector_b 204s Target id: geom_torsion 204s Syntax error at position 1410, line 52211 token =, value = 204s Surrounding text: .atom_site_label_1 = m1.label 204s .atom_site_label_2 *= m2.label 204s .atom_site_label_3 = m3.label 204s 204s Syntax error in method for geom_torsion; leaving as is 204s ("", 'SyntaxError()') 204s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 204s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 204s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 204s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 204s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 204s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 204s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 204s tok = call_errorfunc(self.errorfunc, errtoken, self) 204s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 204s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 204s r = errorfunc(token) 204s ^^^^^^^^^^^^^^^^ 204s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 204s raise SyntaxError 204s None 204s Target id: _atom_sites_cartn_transform.mat_33 204s Target id: _cell.reciprocal_length_c 204s Target id: _atom_sites_cartn_transform.mat_23 204s Target id: _diffrn_orient_refln.hkl 204s Found explicit loop category alias: a for diffrn_orient_refln 204s Target id: model_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_type 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_type 204s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 204s atomlist = list() 204s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_atom_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range1 = range(len(ciffile[__pycitems[0]])) 204s for __pi1 in __loop_range1: 204s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 204s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 204s 204s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 204s 204s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 204s 204s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 204s 204s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 204s 204s 204s molelist = list() 204s dmin = ciffile['_geom.bond_distance_min'] 204s m = 0 204s n = 0 204s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 204s if m1!=0: 204s continue 204s 204s m = drel_runtime.aug_add(m,1) 204s 204s n = drel_runtime.aug_add(n,1) 204s 204s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 204s 204s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 204s 204s while True: 204s connect = "no" 204s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 204s if m2!=m: 204s continue 204s 204s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 204s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 204s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_space_group_symop.id'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range2 = range(len(ciffile[__pycitems[0]])) 204s for ns in __loop_range2: 204s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 204s bxyz,tran = Closest( axyz,a2,ciffile) 204s 204s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 204s 204s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 204s 204s if d>dmin and d %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_atom_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range1 = range(len(ciffile[__pycitems[0]])) 204s for __pi1 in __loop_range1: 204s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 204s if type not in typelist: 204s typelist = drel_runtime.aug_append(typelist,type) 204s 204s 204s 204s for type in copy(typelist): 204s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 204s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 204s 204s 204s 204s Target id: _geom_hbond.angle_dha 204s Found explicit loop category alias: a for geom_hbond 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _refln.f_squared_meas 204s Target id: _atom_sites_cartn_transform.mat_12 204s Target id: _cell_measurement_refln.hkl 204s Found explicit loop category alias: c for cell_measurement_refln 204s Target id: geom_angle 204s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 204s dmin = ciffile['_geom.bond_distance_min'] 204s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range1 = range(len(ciffile[__pycitems[0]])) 204s for i in __loop_range1: 204s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 204s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range2 = range(len(ciffile[__pycitems[0]])) 204s for j in __loop_range2: 204s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 204s continue 204s 204s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 204s 204s d1 = numpy.linalg.norm( v1) 204s 204s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 204s continue 204s 204s 204s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 204s 204s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range3 = range(len(ciffile[__pycitems[0]])) 204s __loop_range3 = [a for a in __loop_range3 if a > j] 204s for k in __loop_range3: 204s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 204s continue 204s 204s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 204s 204s d2 = numpy.linalg.norm( v2) 204s 204s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 204s continue 204s 204s 204s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 204s 204s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 204s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 204s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 204s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 204s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 204s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 204s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 204s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 204s 204s 204s 204s 204s 204s 204s 204s 204s Target id: _refln.f_meas 204s Target id: _cell.reciprocal_angle_alpha 204s Found explicit loop category alias: c for cell 204s Target id: _refln.f_squared_meas_su 204s Target id: _space_group_symop.seitz_matrix 204s Target id: _exptl_crystal.f_000 204s Target id: _refln.form_factor_table 204s Found explicit loop category alias: r for refln 204s Target id: _model_site.adp_eigen_system 204s Target id: _model_site.radius_contact 204s Found explicit loop category alias: m for model_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_type 204s Target id: _atom_sites_cartn_transform.mat_31 204s Target id: _cell.reciprocal_vector_a 204s Found explicit loop category alias: c for cell 204s Target id: _geom_hbond.distance_ha 204s Found explicit loop category alias: g for geom_hbond 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s 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 }"] 204s 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 }'] 204s 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 }"] 204s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 204s 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 }'] 204s 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 }"] 204s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 204s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 204s def SymKey (s,ciffile): 204s if s=='.': 204s n = 1 204s 204s else: 204s n = int( s[0]) 204s 204s SymKey = n 204s 204s 204s return SymKey 204s 204s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 204s def SeitzFromJones (j,ciffile): 204s joneschrs = "123456xyz/,+- " 204s 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') 204s 204s axis = 0 204s 204s sign = 1 204s 204s inum = 0 204s 204s for i in range(0,numpy.subtract(len( j),1)+1,1): 204s c = j[i] 204s if c not in joneschrs: 204s print( 'illegal char in symmetry xyz') 204s 204s 204s if c==' ': 204s continue 204s 204s 204s if c==',': 204s axis = drel_runtime.aug_add(axis,1) 204s inum = 0 204s 204s sign = 1 204s 204s 204s elif c=='+': 204s sign = drel_runtime.drel_dot(+1,1) 204s 204s elif c=='-': 204s sign = drel_runtime.drel_dot(-1,1) 204s 204s elif c=='x': 204s s[axis,0] = sign 204s 204s elif c=='y': 204s s[axis,1] = sign 204s 204s elif c=='z': 204s s[axis,2] = sign 204s 204s else: 204s if inum==0: 204s m = int( c) 204s 204s if inum==1 and c!='/': 204s print( 'illegal num in symmetry xyz') 204s 204s 204s if inum==2: 204s n = int( c) 204s if n==5: 204s print( 'illegal translation in symmetry xyz') 204s 204s 204s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 204s 204s sign = 1 204s 204s 204s 204s inum = drel_runtime.aug_add(inum,1) 204s 204s 204s 204s 204s 204s SeitzFromJones = s 204s 204s 204s return SeitzFromJones 204s 204s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 204s def Symop (n,t,ciffile): 204s d = drel_runtime.drel_add(t,5) 204s 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])) 204s 204s 204s return Symop 204s 204s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 204s def AtomType (s,ciffile): 204s m = len( s) 204s n = 1 204s 204s if m>1 and s[1] not in '0123456789': 204s n = 2 204s 204s 204s if m>2 and s[2] in '+-': 204s n = 3 204s 204s 204s if m>3 and s[3] in '+-': 204s n = 4 204s 204s 204s AtomType = s[0:n] 204s 204s 204s return AtomType 204s 204s Set sub_subject to space_group_symop 204s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 204s def SymEquiv (c,x,ciffile): 204s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 204s 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)) 204s 204s 204s return SymEquiv 204s 204s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 204s def SymLat (s,ciffile): 204s if s[0]==' ': 204s v = StarList([5,5,5]) 204s 204s else: 204s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 204s 204s SymLat = numpy.subtract(v,5) 204s 204s 204s return SymLat 204s 204s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 204s def Closest (v,w,ciffile): 204s d = numpy.subtract(v,w) 204s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 204s 204s Closest = list( [drel_runtime.drel_add(v,t),t]) 204s 204s 204s return Closest 204s 204s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 204s All recursive calls will set allow_defaults to False 204s Recursion watch: call stack: ['_refln.F_calc'] 204s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 204s Executing function for _refln.f_calc: 204s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 204s Aliases for _refln.f_complex: [] 204s Executing function for _refln.f_complex: 204s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 204s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 204s Executing function for _refln.hkl: 204s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 204s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 204s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 204s Function passed variables 0 0 3 204s Function passed variables 0 1 1 204s Function passed variables 1 1 1 204s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.f_meas', '_refln.index_k'] 204s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 204s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 204s 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']} 204s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 204s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 204s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 204s Executing function for _refln.form_factor_table: 204s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 204s 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'])] 204s Executing function for _refln.sin_theta_over_lambda: 204s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 204s Function passed variables array([0, 0, 3]) 204s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 204s Aliases for _cell.reciprocal_metric_tensor: [] 204s Executing function for _cell.reciprocal_metric_tensor: 204s 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'] 204s Aliases for _cell.reciprocal_vector_a: [] 204s Executing function for _cell.reciprocal_vector_a: 204s 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'] 204s Aliases for _cell.vector_b: [] 204s Executing function for _cell.vector_b: 204s 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'] 204s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 204s Executing function for _cell.orthogonal_matrix: 204s _cell.length_a: is_value False provide_value True value '11.520(12)' 204s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 204s Multiply 11.52 and 0.9998942911478927 204s 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'] 204s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 204s Executing function for _cell.reciprocal_angle_gamma: 204s _cell.angle_alpha: is_value False provide_value True value '90.00000' 204s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 204s Multiply 6.123233995736766e-17 and -0.014539825647274367 204s _cell.angle_gamma: is_value False provide_value True value '90.00000' 204s _cell.angle_alpha: is_value False provide_value True value '90.00000' 204s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 204s Multiply 1.0 and 0.9998942911478927 204s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 204s Multiply 11.518782234023725 and 1.0 204s _cell.length_a: is_value False provide_value True value '11.520(12)' 204s Multiply -1 and 11.52 204s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 204s Multiply -11.52 and 0.9998942911478927 204s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 204s Multiply -11.518782234023725 and -1.6081226496766364e-16 204s _cell.length_b: is_value False provide_value True value '11.210(11)' 204s _cell.angle_alpha: is_value False provide_value True value '90.00000' 204s Multiply 11.21 and 1.0 204s _cell.length_a: is_value False provide_value True value '11.520(12)' 204s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 204s Multiply 11.52 and -0.014539825647274367 204s _cell.length_b: is_value False provide_value True value '11.210(11)' 204s _cell.angle_alpha: is_value False provide_value True value '90.00000' 204s Multiply 11.21 and 6.123233995736766e-17 204s _cell.length_c: is_value False provide_value True value '4.920(5)' 204s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 204s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 204s 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'] 204s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 204s Executing function for _cell.vector_c: 204s _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]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 204s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 204s _cell.volume: is_value False provide_value True value '635.3' 204s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 204s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 204s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 204s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 204s 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'] 204s Aliases for _cell.reciprocal_vector_b: [] 204s Executing function for _cell.reciprocal_vector_b: 204s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 204s 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'] 204s Aliases for _cell.vector_a: [] 204s Executing function for _cell.vector_a: 204s _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]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 204s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 204s _cell.volume: is_value False provide_value True value '635.3' 204s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 204s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 204s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 204s 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'] 204s Aliases for _cell.reciprocal_vector_c: [] 204s Executing function for _cell.reciprocal_vector_c: 204s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 204s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 204s _cell.volume: is_value False provide_value True value '635.3' 204s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 204s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 204s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 204s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 204s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 204s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 204s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 204s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 204s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 204s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 204s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 204s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 204s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 204s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 204s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 204s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 204s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 204s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 204s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 204s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 204s 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, 0.041319824922958936]] 204s 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, 0.041319824922958936]] 204s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 204s Function passed variables array([0, 1, 1]) 204s _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, 0.041319824922958936]] 204s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 204s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 204s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 204s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 204s Function passed variables array([1, 1, 1]) 204s _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, 0.041319824922958936]] 204s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 204s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 204s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 204s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 204s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.hkl', '_refln.f_meas', '_refln.index_k'] 204s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 204s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 204s 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']} 204s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 204s Function passed variables 0.30490917676688184 205s names in cat = {'_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.key', '_atom_type.radius_contact', '_atom_type_scat.dispersion_real', '_atom_type.description', '_atom_type.number_in_cell', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_c'} 205s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 205s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 205s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 205s Derivation of _diffrn_radiation.probe failed, None returned 205s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 205s Derivation of _refln.form_factor_table failed, None returned 205s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 205s Derivation of _refln.f_complex failed, None returned 205s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 205s All recursive calls will set allow_defaults to True 205s Recursion watch: call stack: ['_refln.F_calc'] 205s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 205s Executing function for _refln.f_calc: 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 205s Aliases for _refln.f_complex: [] 205s Executing function for _refln.f_complex: 205s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 205s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 205s Executing function for _refln.form_factor_table: 205s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 205s Function passed variables 0.30490917676688184 205s names in cat = {'_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.key', '_atom_type.radius_contact', '_atom_type_scat.dispersion_real', '_atom_type.description', '_atom_type.number_in_cell', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_c'} 205s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 205s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 205s Set _diffrn_radiation.probe to derived value 'x-ray' 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 205s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 205s Executing function for _atom_type_scat.cromer_mann_coeffs: 205s 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'] 205s Aliases for _atom_type_scat.cromer_mann_c: [] 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 205s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 205s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s 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']} 205s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 205s 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'] 205s Aliases for _atom_type_scat.cromer_mann_a1: [] 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 205s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 205s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s 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']} 205s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 205s 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'] 205s Aliases for _atom_type_scat.cromer_mann_b1: [] 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 205s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 205s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s 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']} 205s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 205s 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'] 205s Aliases for _atom_type_scat.cromer_mann_a2: [] 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 205s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 205s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s 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']} 205s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 205s 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'] 205s Aliases for _atom_type_scat.cromer_mann_b2: [] 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 205s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 205s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s 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']} 205s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 205s 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'] 205s Aliases for _atom_type_scat.cromer_mann_a3: [] 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 205s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 205s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s 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']} 205s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 205s 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'] 205s Aliases for _atom_type_scat.cromer_mann_b3: [] 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 205s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source'] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] 205s Turning [1.5463, 1.5886, 0.140191] into string 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s 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']} 205s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 205s 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'] 205s Aliases for _atom_type_scat.cromer_mann_a4: [] 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 205s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.source'] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] 205s Turning [1.5463, 1.5886, 0.140191] into string 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s 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']} 205s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 205s 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'] 205s Aliases for _atom_type_scat.cromer_mann_b4: [] 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 205s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.source'] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] 205s Turning [1.5463, 1.5886, 0.140191] into string 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s 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']} 205s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 205s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 205s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 205s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 205s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.source'] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] 205s Turning [1.5463, 1.5886, 0.140191] into string 205s _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]] 205s 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']} 205s 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]] 205s Multiply -1 and 13.2771 205s Multiply -13.2771 and 0.30490917676688184 205s Multiply -4.048309630851567 and 0.30490917676688184 205s Multiply 3.0485 and 0.29101898981592705 205s Multiply -1 and 5.7011 205s Multiply -5.7011 and 0.30490917676688184 205s Multiply -1.7383177076656702 and 0.30490917676688184 205s Multiply 2.2868 and 0.588587887901539 205s Multiply -1 and 0.3239 205s Multiply -0.3239 and 0.30490917676688184 205s Multiply -0.09876008235479304 and 0.30490917676688184 205s Multiply 1.5463 and 0.9703360197013864 205s Multiply -1 and 32.9089 205s Multiply -32.9089 and 0.30490917676688184 205s Multiply -10.034225607303638 and 0.30490917676688184 205s Multiply 0.867 and 0.04690985632547541 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 205s _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]] 205s Multiply -1 and 20.8439 205s Multiply -20.8439 and 0.30490917676688184 205s Multiply -6.355496389611209 and 0.30490917676688184 205s Multiply 2.31 and 0.1440133648720739 205s Multiply -1 and 10.2075 205s Multiply -10.2075 and 0.30490917676688184 205s Multiply -3.112360421847946 and 0.30490917676688184 205s Multiply 1.02 and 0.3871328922666993 205s Multiply -1 and 0.5687 205s Multiply -0.5687 and 0.30490917676688184 205s Multiply -0.1734018488273257 and 0.30490917676688184 205s Multiply 1.5886 and 0.9485015883890924 205s Multiply -1 and 51.6512 205s Multiply -51.6512 and 0.30490917676688184 205s Multiply -15.748924871021568 and 0.30490917676688184 205s Multiply 0.865 and 0.00821337203135163 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 205s _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]] 205s Multiply -1 and 10.5109 205s Multiply -10.5109 and 0.30490917676688184 205s Multiply -3.2048698660790182 and 0.30490917676688184 205s Multiply 0.493002 and 0.3763656132000125 205s Multiply -1 and 26.1257 205s Multiply -26.1257 and 0.30490917676688184 205s Multiply -7.965965679458525 and 0.30490917676688184 205s Multiply 0.322912 and 0.0881340756126474 205s Multiply -1 and 3.14236 205s Multiply -3.14236 and 0.30490917676688184 205s Multiply -0.9581344007051789 and 0.30490917676688184 205s Multiply 0.140191 and 0.7466610304373589 205s Multiply -1 and 57.7997 205s Multiply -57.7997 and 0.30490917676688184 205s Multiply -17.62365894437274 and 0.30490917676688184 205s Multiply 0.04081 and 0.004637335421289795 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Function passed variables 0.11099266814183358 205s names in cat = {'_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.key', '_atom_type.radius_contact', '_atom_type_scat.dispersion_real', '_atom_type.description', '_atom_type.number_in_cell', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_c'} 205s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 205s _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]] 205s Multiply -1 and 13.2771 205s Multiply -13.2771 and 0.11099266814183358 205s Multiply -1.4736607541859386 and 0.11099266814183358 205s Multiply 3.0485 and 0.8491108472655889 205s Multiply -1 and 5.7011 205s Multiply -5.7011 and 0.11099266814183358 205s Multiply -0.6327803003434074 and 0.11099266814183358 205s Multiply 2.2868 and 0.9321756896230838 205s Multiply -1 and 0.3239 205s Multiply -0.3239 and 0.11099266814183358 205s Multiply -0.035950525211139894 and 0.11099266814183358 205s Multiply 1.5463 and 0.9960177057338953 205s Multiply -1 and 32.9089 205s Multiply -32.9089 and 0.11099266814183358 205s Multiply -3.6526466166127873 and 0.11099266814183358 205s Multiply 0.867 and 0.6666987436723893 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 205s _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]] 205s Multiply -1 and 20.8439 205s Multiply -20.8439 and 0.11099266814183358 205s Multiply -2.313520075481565 and 0.11099266814183358 205s Multiply 2.31 and 0.7735354603668174 205s Multiply -1 and 10.2075 205s Multiply -10.2075 and 0.11099266814183358 205s Multiply -1.1329576600577662 and 0.11099266814183358 205s Multiply 1.02 and 0.8818352837078964 205s Multiply -1 and 0.5687 205s Multiply -0.5687 and 0.11099266814183358 205s Multiply -0.06312153037226076 and 0.11099266814183358 205s Multiply 1.5886 and 0.9930184579202513 205s Multiply -1 and 51.6512 205s Multiply -51.6512 and 0.11099266814183358 205s Multiply -5.732904500727475 and 0.11099266814183358 205s Multiply 0.865 and 0.5292415332474727 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 205s _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]] 205s Multiply -1 and 10.5109 205s Multiply -10.5109 and 0.11099266814183358 205s Multiply -1.1666328355719984 and 0.11099266814183358 205s Multiply 0.493002 and 0.8785454022227172 205s Multiply -1 and 26.1257 205s Multiply -26.1257 and 0.11099266814183358 205s Multiply -2.8997611500731013 and 0.11099266814183358 205s Multiply 0.322912 and 0.7248052890535747 205s Multiply -1 and 3.14236 205s Multiply -3.14236 and 0.11099266814183358 205s Multiply -0.34877892066217214 and 0.11099266814183358 205s Multiply 0.140191 and 0.9620278265607721 205s Multiply -1 and 57.7997 205s Multiply -57.7997 and 0.11099266814183358 205s Multiply -6.4153429207975385 and 0.11099266814183358 205s Multiply 0.04081 and 0.49063440175116674 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Function passed variables 0.11971570659257974 205s names in cat = {'_atom_type_scat.dispersion_imag', '_atom_type.electron_count', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.key', '_atom_type.radius_contact', '_atom_type_scat.dispersion_real', '_atom_type.description', '_atom_type.number_in_cell', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_c'} 205s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 205s _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]] 205s Multiply -1 and 13.2771 205s Multiply -13.2771 and 0.11971570659257974 205s Multiply -1.5894774080003407 and 0.11971570659257974 205s Multiply 3.0485 and 0.8267231443789187 205s Multiply -1 and 5.7011 205s Multiply -5.7011 and 0.11971570659257974 205s Multiply -0.6825112148549564 and 0.11971570659257974 205s Multiply 2.2868 and 0.9215416430914565 205s Multiply -1 and 0.3239 205s Multiply -0.3239 and 0.11971570659257974 205s Multiply -0.03877591736533658 and 0.11971570659257974 205s Multiply 1.5463 and 0.9953686714839597 205s Multiply -1 and 32.9089 205s Multiply -32.9089 and 0.11971570659257974 205s Multiply -3.9397122166845477 and 0.11971570659257974 205s Multiply 0.867 and 0.6239747152965281 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 205s _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]] 205s Multiply -1 and 20.8439 205s Multiply -20.8439 and 0.11971570659257974 205s Multiply -2.495342216645073 and 0.11971570659257974 205s Multiply 2.31 and 0.7417584286682923 205s Multiply -1 and 10.2075 205s Multiply -10.2075 and 0.11971570659257974 205s Multiply -1.2219980750437576 and 0.11971570659257974 205s Multiply 1.02 and 0.8639050923674326 205s Multiply -1 and 0.5687 205s Multiply -0.5687 and 0.11971570659257974 205s Multiply -0.0680823223392001 and 0.11971570659257974 205s Multiply 1.5886 and 0.9918826021322389 205s Multiply -1 and 51.6512 205s Multiply -51.6512 and 0.11971570659257974 205s Multiply -6.183459904354655 and 0.11971570659257974 205s Multiply 0.865 and 0.4769911834315142 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 205s _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]] 205s Multiply -1 and 10.5109 205s Multiply -10.5109 and 0.11971570659257974 205s Multiply -1.2583198204239463 and 0.11971570659257974 205s Multiply 0.493002 and 0.8601567435315477 205s Multiply -1 and 26.1257 205s Multiply -26.1257 and 0.11971570659257974 205s Multiply -3.1276566357257605 and 0.11971570659257974 205s Multiply 0.322912 and 0.6876814038335244 205s Multiply -1 and 3.14236 205s Multiply -3.14236 and 0.11971570659257974 205s Multiply -0.37618984776825887 and 0.11971570659257974 205s Multiply 0.140191 and 0.9559632257698577 205s Multiply -1 and 57.7997 205s Multiply -57.7997 and 0.11971570659257974 205s Multiply -6.919531926339132 and 0.11971570659257974 205s Multiply 0.04081 and 0.43675772011205416 205s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.index_k'] 205s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 205s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 205s 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']} 205s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 205s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 205s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 205s 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'])] 205s Executing function for _atom_site.site_symmetry_multiplicity: 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 205s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 205s Executing function for _atom_site.fract_xyz: 205s _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)'] 205s _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)'] 205s _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)'] 205s Function passed variables 0.5505 0.6374 0.1605 205s Function passed variables 0.4009 0.5162 0.229 205s Function passed variables 0.2501 0.5707 0.6014 205s Function passed variables 0.417 0.693 0.4954 205s Function passed variables 0.3145 0.6704 0.6425 205s Function passed variables 0.2789 0.7488 0.8378 205s Function passed variables 0.3417 0.8529 0.8859 205s Function passed variables 0.4445 0.8778 0.7425 205s Function passed variables 0.4797 0.7975 0.5487 205s Function passed variables 0.4549 0.6092 0.2873 205s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 205s _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)'] 205s _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]] 205s 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']} 205s 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]] 205s Function passed variables [0.5505, 0.6374, 0.1605] 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz'] 205s _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'] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 205s Aliases for _space_group_symop.r: [] 205s Executing function for _space_group_symop.r: 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 205s Aliases for _space_group_symop.seitz_matrix: [] 205s Executing function for _space_group_symop.seitz_matrix: 205s _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'] 205s Function passed variables '+x,+y,+z' 205s Multiply 1 and 1 205s Multiply 1 and 1 205s Multiply 1 and 1 205s Function passed variables '1/2-x,1/2+y,-z' 205s Multiply 1 and 1 205s Multiply -1 and 1 205s Multiply 1 and 1 205s Multiply 1 and 1 205s Multiply -1 and 1 205s Function passed variables '-x,-y,-z' 205s Multiply -1 and 1 205s Multiply -1 and 1 205s Multiply -1 and 1 205s Function passed variables '1/2+x,1/2-y,+z' 205s Multiply 1 and 1 205s Multiply 1 and 1 205s Multiply 1 and 1 205s Multiply -1 and 1 205s Multiply 1 and 1 205s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 205s _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'] 205s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 205s 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']} 205s 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]]] 205s 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]] 205s 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]] 205s 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]] 205s 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]] 205s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 205s _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'] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s 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']} 205s 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]]] 205s 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] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 205s Aliases for _space_group_symop.t: [] 205s Executing function for _space_group_symop.t: 205s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 205s Function passed variables array([[1., 0., 0., 0.], 205s [0., 1., 0., 0.], 205s [0., 0., 1., 0.], 205s [0., 0., 0., 1.]]) 205s Function passed variables array([[-1. , 0. , 0. , 0.5], 205s [ 0. , 1. , 0. , 0.5], 205s [ 0. , 0. , -1. , 0. ], 205s [ 0. , 0. , 0. , 1. ]]) 205s Function passed variables array([[-1., 0., 0., 0.], 205s [ 0., -1., 0., 0.], 205s [ 0., 0., -1., 0.], 205s [ 0., 0., 0., 1.]]) 205s Function passed variables array([[ 1. , 0. , 0. , 0.5], 205s [ 0. , -1. , 0. , 0.5], 205s [ 0. , 0. , 1. , 0. ], 205s [ 0. , 0. , 0. , 1. ]]) 205s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 205s _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'] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s 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']} 205s 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]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 205s Aliases for _space_group.multiplicity: [] 205s Executing function for _space_group.multiplicity: 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s Set _space_group.multiplicity to derived value 4 205s Function passed variables [0.4009, 0.5162, 0.229] 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Function passed variables [0.2501, 0.5707, 0.6014] 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Function passed variables [0.417, 0.693, 0.4954] 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Function passed variables [0.3145, 0.6704, 0.6425] 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Function passed variables [0.2789, 0.7488, 0.8378] 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Function passed variables [0.3417, 0.8529, 0.8859] 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Function passed variables [0.4445, 0.8778, 0.7425] 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Function passed variables [0.4797, 0.7975, 0.5487] 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Function passed variables [0.4549, 0.6092, 0.2873] 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 205s _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)'] 205s _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] 205s 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']} 205s 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] 205s _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'] 205s Multiply 4.0 and 1.0 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 205s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 205s Executing function for _atom_site.type_symbol: 205s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s Function passed variables 'o1' 205s Function passed variables 'o2' 205s Function passed variables 'o3' 205s Function passed variables 'c1' 205s Function passed variables 'c2' 205s Function passed variables 'c3' 205s Function passed variables 'c4' 205s Function passed variables 'c5' 205s Function passed variables 'c6' 205s Function passed variables 'c7' 205s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 205s _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)'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s 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']} 205s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s 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]] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 205s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 205s Executing function for _atom_type_scat.dispersion: 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s Function passed variables 0.047 0.032 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 205s Aliases for _reflns.apply_dispersion_to_fcalc: [] 205s **Tried pullbacks, obtained for reflns {} 205s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 205s Function passed variables 0.017 0.009 205s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 205s Function passed variables 0.0 0.0 205s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 205s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.source'] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] 205s Turning [1.5463, 1.5886, 0.140191] into string 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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']} 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.072055605205534+0.032j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 205s _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'] 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 205s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 205s Executing function for _atom_site.tensor_beta: 205s _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)'] 205s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 205s Function passed variables 'o1' 'uani' 0.035 None 205s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 205s Aliases for _atom_site_aniso.matrix_u: [] 205s Executing function for _atom_site_aniso.matrix_u: 205s _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)'] 205s _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)'] 205s _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)'] 205s _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)'] 205s _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)'] 205s _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)'] 205s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 205s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 205s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 205s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 205s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 205s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 205s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 205s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 205s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 205s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 205s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.label', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_site_aniso.u_33', '_atom_site_aniso.u_11'] 205s _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)'] 205s _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]]] 205s 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']} 205s 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]]] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 205s Aliases for _cell.convert_uij_to_betaij: [] 205s Executing function for _cell.convert_uij_to_betaij: 205s Multiply 1.4142 and 3.141592653589793 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 205s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 205s Executing function for _cell.reciprocal_length_a: 205s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 205s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 205s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 205s Executing function for _cell.reciprocal_length_b: 205s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 205s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 205s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 205s Executing function for _cell.reciprocal_length_c: 205s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 205s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 205s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 205s [0. , 0.08920574, 0. ], 205s [0. , 0. , 0.20327278]]) 205s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Multiply matrix([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 205s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 205s [-0.00317061, 0.01307879, -0.00277429], 205s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Function passed variables 'o2' 'uiso' 0.033 None 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 205s Aliases for _cell.convert_uiso_to_uij: [] 205s Executing function for _cell.convert_uiso_to_uij: 205s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 205s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 205s Executing function for _cell.reciprocal_angle_beta: 205s _cell.angle_alpha: is_value False provide_value True value '90.00000' 205s _cell.angle_gamma: is_value False provide_value True value '90.00000' 205s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 205s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 205s _cell.angle_alpha: is_value False provide_value True value '90.00000' 205s _cell.angle_gamma: is_value False provide_value True value '90.00000' 205s Multiply 1.0 and 1.0 205s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 205s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 205s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 205s Executing function for _cell.reciprocal_angle_alpha: 205s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 205s _cell.angle_gamma: is_value False provide_value True value '90.00000' 205s Multiply -0.014539825647274367 and 6.123233995736766e-17 205s _cell.angle_alpha: is_value False provide_value True value '90.00000' 205s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 205s _cell.angle_gamma: is_value False provide_value True value '90.00000' 205s Multiply 0.9998942911478927 and 1.0 205s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 205s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 205s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 205s 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]] 205s 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]] 205s _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, 0.9031085251616511]] 205s Multiply array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 205s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 205s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 205s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 205s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 205s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Function passed variables 'o3' 'uani' 0.043 None 205s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _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]]] 205s _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, 0.9031085251616511]] 205s Multiply array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 205s [-0.003, 0.033, -0.007], 205s [ 0.018, -0.007, 0.064]]) 205s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 205s [-0.00118898, 0.01307879, -0.00277429], 205s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Function passed variables 'c1' 'uani' 0.029 None 205s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _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]]] 205s _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, 0.9031085251616511]] 205s Multiply array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 205s [ 0. , 0.036, -0.004], 205s [ 0.005, -0.004, 0.023]]) 205s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 205s [ 0. , 0.01426777, -0.00158531], 205s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Function passed variables 'c2' 'uani' 0.031 None 205s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _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]]] 205s _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, 0.9031085251616511]] 205s Multiply array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 205s [ 0.003, 0.032, -0.007], 205s [ 0.003, -0.007, 0.035]]) 205s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 205s [ 0.00118898, 0.01268246, -0.00277429], 205s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Function passed variables 'c3' 'uani' 0.04 None 205s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _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]]] 205s _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, 0.9031085251616511]] 205s Multiply array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 205s [ 0.011, 0.041, -0.01 ], 205s [ 0.003, -0.01 , 0.035]]) 205s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 205s [ 0.0043596 , 0.0162494 , -0.00396327], 205s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Function passed variables 'c4' 'uani' 0.045 None 205s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _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]]] 205s _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, 0.9031085251616511]] 205s Multiply array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 205s [ 0.014, 0.034, -0.01 ], 205s [-0.006, -0.01 , 0.045]]) 205s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 205s [ 0.00554858, 0.01347511, -0.00396327], 205s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Function passed variables 'c5' 'uani' 0.045 None 205s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _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]]] 205s _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, 0.9031085251616511]] 205s Multiply array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 205s [ 0.011, 0.042, -0.01 ], 205s [-0.002, -0.01 , 0.035]]) 205s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 205s [ 0.0043596 , 0.01664573, -0.00396327], 205s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Function passed variables 'c6' 'uani' 0.038 None 205s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _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]]] 205s _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, 0.9031085251616511]] 205s Multiply array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 205s [ 0.003, 0.026, -0.005], 205s [-0.002, -0.005, 0.044]]) 205s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 205s [ 0.00118898, 0.0103045 , -0.00198163], 205s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Function passed variables 'c7' 'uani' 0.029 None 205s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_12', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.label', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _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]]] 205s _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, 0.9031085251616511]] 205s Multiply array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 205s [ 0.005, 0.028, -0.002], 205s [ 0.006, -0.002, 0.031]]) 205s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 205s [ 0.00198163, 0.01109715, -0.00079265], 205s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 205s [0. , 0.39632687, 0. ], 205s [0. , 0. , 0.90310853]]) 205s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type'] 205s _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)'] 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s 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']} 205s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 205s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 205s Aliases for _space_group_symop.rt: [] 205s Executing function for _space_group_symop.rt: 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Function passed variables array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Function passed variables array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Function passed variables array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Function passed variables array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.t', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 205s _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'] 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s 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']} 205s 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]]] 205s 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]] 205s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 205s Multiply 6.283185307179586 and 0.48150000000000004 205s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 205s Multiply 6.283185307179586 and -0.48150000000000004 205s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 205s Multiply 6.283185307179586 and -0.48150000000000004 205s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 205s Multiply 6.283185307179586 and 0.48150000000000004 205s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.072055605205534+0.032j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 205s Multiply 6.283185307179586 and 0.687 205s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 205s Multiply 6.283185307179586 and -0.687 205s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 205s Multiply 6.283185307179586 and -0.687 205s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 205s Multiply 6.283185307179586 and 0.687 205s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.072055605205534+0.032j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 205s Multiply 6.283185307179586 and 1.8042000000000002 205s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 205s Multiply 6.283185307179586 and -1.8042000000000002 205s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 205s Multiply 6.283185307179586 and -1.8042000000000002 205s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 205s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 205s Multiply 6.283185307179586 and 1.8042000000000002 205s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (2.474040613088555+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 205s Multiply 6.283185307179586 and 1.4862 205s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 205s Multiply 6.283185307179586 and -1.4862 205s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 205s Multiply 6.283185307179586 and -1.4862 205s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 205s Multiply 6.283185307179586 and 1.4862 205s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (2.474040613088555+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 205s Multiply 6.283185307179586 and 1.9274999999999998 205s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 205s Multiply 6.283185307179586 and -1.9274999999999998 205s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 205s Multiply 6.283185307179586 and -1.9274999999999998 205s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 205s Multiply 6.283185307179586 and 1.9274999999999998 205s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (2.474040613088555+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 205s Multiply 6.283185307179586 and 2.5134 205s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 205s Multiply 6.283185307179586 and -2.5134 205s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 205s Multiply 6.283185307179586 and -2.5134 205s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 205s Multiply 6.283185307179586 and 2.5134 205s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (2.474040613088555+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 205s Multiply 6.283185307179586 and 2.6577 205s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 205s Multiply 6.283185307179586 and -2.6577 205s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 205s Multiply 6.283185307179586 and -2.6577 205s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 205s Multiply 6.283185307179586 and 2.6577 205s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (2.474040613088555+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 205s Multiply 6.283185307179586 and 2.2275 205s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 205s Multiply 6.283185307179586 and -2.2275 205s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 205s Multiply 6.283185307179586 and -2.2275 205s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 205s Multiply 6.283185307179586 and 2.2275 205s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (2.474040613088555+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 205s Multiply 6.283185307179586 and 1.6461 205s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 205s Multiply 6.283185307179586 and -1.6461 205s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 205s Multiply 6.283185307179586 and -1.6461 205s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 205s Multiply 6.283185307179586 and 1.6461 205s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (2.474040613088555+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 205s Multiply 6.283185307179586 and 0.8619 205s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 205s Multiply 6.283185307179586 and -0.8619 205s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 205s Multiply 6.283185307179586 and -0.8619 205s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 205s Multiply -1 and array([0, 0, 3]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 205s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 205s Multiply 6.283185307179586 and 0.8619 205s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 205s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (7.136183774059499+0.032j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 205s Multiply 6.283185307179586 and 0.7978999999999999 205s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 205s Multiply 6.283185307179586 and 0.9769 205s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 205s Multiply 6.283185307179586 and -0.7978999999999999 205s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 205s Multiply 6.283185307179586 and 0.023100000000000037 205s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (7.136183774059499+0.032j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 205s Multiply 6.283185307179586 and 0.7452 205s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 205s Multiply 6.283185307179586 and 0.7872 205s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 205s Multiply 6.283185307179586 and -0.7452 205s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 205s Multiply 6.283185307179586 and 0.21280000000000002 205s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (7.136183774059499+0.032j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 205s Multiply 6.283185307179586 and 1.1721 205s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 205s Multiply 6.283185307179586 and 0.46929999999999994 205s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 205s Multiply 6.283185307179586 and -1.1721 205s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 205s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 205s Multiply 6.283185307179586 and 0.5307000000000001 205s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.954241951340578+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 205s Multiply 6.283185307179586 and 1.1884 205s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 205s Multiply 6.283185307179586 and 0.6976 205s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 205s Multiply 6.283185307179586 and -1.1884 205s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 205s Multiply 6.283185307179586 and 0.30240000000000006 205s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.954241951340578+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 205s Multiply 6.283185307179586 and 1.3129 205s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 205s Multiply 6.283185307179586 and 0.5278999999999999 205s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 205s Multiply 6.283185307179586 and -1.3129 205s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 205s Multiply 6.283185307179586 and 0.47209999999999996 205s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.954241951340578+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.972555898138409 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 205s Multiply 6.283185307179586 and 1.5866 205s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.958730971732089 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 205s Multiply 6.283185307179586 and 0.41100000000000014 205s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.972555898138409 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 205s Multiply 6.283185307179586 and -1.5866 205s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.958730971732089 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 205s Multiply 6.283185307179586 and 0.589 205s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.954241951340578+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 205s Multiply 6.283185307179586 and 1.7388 205s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 205s Multiply 6.283185307179586 and 0.46699999999999997 205s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 205s Multiply 6.283185307179586 and -1.7388 205s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 205s Multiply 6.283185307179586 and 0.533 205s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.954241951340578+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.972403145927135 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 205s Multiply 6.283185307179586 and 1.6203 205s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 205s Multiply 6.283185307179586 and 0.6353000000000001 205s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.972403145927135 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 205s Multiply 6.283185307179586 and -1.6203 205s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 205s Multiply 6.283185307179586 and 0.3647 205s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.954241951340578+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 205s Multiply 6.283185307179586 and 1.3462 205s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 205s Multiply 6.283185307179586 and 0.7487999999999999 205s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 205s Multiply 6.283185307179586 and -1.3462 205s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 205s Multiply 6.283185307179586 and 0.2512 205s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.954241951340578+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 205s Multiply 6.283185307179586 and 0.8965 205s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 205s Multiply 6.283185307179586 and 0.8219 205s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 205s Multiply 6.283185307179586 and -0.8965 205s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 205s Multiply -1 and array([0, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 205s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 205s Multiply 6.283185307179586 and 0.17810000000000004 205s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 205s names in cat = {'_atom_site.calc_flag', '_atom_site.fract_z_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_12', '_atom_site_aniso.B_23', '_atom_site.label', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su'} 205s names in cat -> ['_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13'] 205s _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)'] 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (7.0055715899384134+0.032j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 205s Multiply 6.283185307179586 and 1.3484 205s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 205s Multiply 6.283185307179586 and 0.9264 205s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 205s Multiply 6.283185307179586 and -1.3484 205s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 205s [-0.00122291, 0.00518347, -0.00250548], 205s [ 0.00592163, -0.00250548, 0.03507102]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 205s Multiply 6.283185307179586 and 1.0736 205s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (7.0055715899384134+0.032j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 205s Multiply 6.283185307179586 and 1.1461000000000001 205s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 205s Multiply 6.283185307179586 and 0.8863 205s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 205s Multiply 6.283185307179586 and -1.1461000000000001 205s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 205s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 205s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 205s Multiply 6.283185307179586 and 1.1137000000000001 205s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (7.0055715899384134+0.032j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 205s Multiply 6.283185307179586 and 1.4222000000000001 205s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 205s Multiply 6.283185307179586 and 0.7192 205s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 205s Multiply 6.283185307179586 and -1.4222000000000001 205s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 205s [-0.00045859, 0.00518347, -0.00250548], 205s [ 0.00626996, -0.00250548, 0.05219872]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 205s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 205s Multiply 6.283185307179586 and 1.2808000000000002 205s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.815547239854071+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 205s Multiply 6.283185307179586 and 1.6054 205s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.965677067624235 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 205s Multiply 6.283185307179586 and 0.7806 205s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 205s Multiply 6.283185307179586 and -1.6054 205s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 205s [ 0. , 0.0056547 , -0.0014317 ], 205s [ 0.00174166, -0.0014317 , 0.01875892]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.965677067624235 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 205s Multiply 6.283185307179586 and 1.2194 205s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.815547239854071+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 205s Multiply 6.283185307179586 and 1.6274 205s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 205s Multiply 6.283185307179586 and 0.7133999999999999 205s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 205s Multiply 6.283185307179586 and -1.6274 205s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 205s [ 0.00045859, 0.0050264 , -0.00250548], 205s [ 0.00104499, -0.00250548, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 205s Multiply 6.283185307179586 and 1.2866 205s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.815547239854071+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 205s Multiply 6.283185307179586 and 1.8655 205s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 205s Multiply 6.283185307179586 and 0.6321000000000002 205s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 205s Multiply 6.283185307179586 and -1.8655 205s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 205s [ 0.00168151, 0.00644007, -0.00357926], 205s [ 0.00104499, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 205s Multiply 6.283185307179586 and 1.3679 205s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.815547239854071+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 205s Multiply 6.283185307179586 and 2.0805 205s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 205s Multiply 6.283185307179586 and 0.6253000000000001 205s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 205s Multiply 6.283185307179586 and -2.0805 205s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 205s [ 0.0021401 , 0.00534055, -0.00357926], 205s [-0.00208999, -0.00357926, 0.03670223]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 205s Multiply 6.283185307179586 and 1.3747 205s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.815547239854071+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 205s Multiply 6.283185307179586 and 2.0648 205s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 205s Multiply 6.283185307179586 and 0.6908 205s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 205s Multiply 6.283185307179586 and -2.0648 205s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 205s [ 0.00168151, 0.00659715, -0.00357926], 205s [-0.00069666, -0.00357926, 0.02854618]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 205s Multiply 6.283185307179586 and 1.3092000000000001 205s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.815547239854071+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 205s Multiply 6.283185307179586 and 1.8259 205s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 205s Multiply 6.283185307179586 and 0.7690999999999999 205s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 205s Multiply 6.283185307179586 and -1.8259 205s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 205s [ 0.00045859, 0.00408395, -0.00178963], 205s [-0.00069666, -0.00178963, 0.03588662]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 205s Multiply 6.283185307179586 and 1.2309 205s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 205s _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] 205s _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'] 205s Multiply 4.0 and 1.0 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 205s _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'] 205s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 205s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 205s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 205s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 205s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 205s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 205s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 205s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 205s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 205s _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]] 205s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 205s 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)] 205s Multiply 4.0 and (4.815547239854071+0.009j) 205s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.RT'] 205s _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'] 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) 205s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 205s Multiply 6.283185307179586 and 1.3514 205s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 205s Multiply 6.283185307179586 and 0.8669999999999999 205s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) 205s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 205s Multiply 6.283185307179586 and -1.3514 205s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 205s Multiply -1 and array([1, 1, 1]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 205s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 205s [ 0.00076432, 0.0043981 , -0.00071585], 205s [ 0.00208999, -0.00071585, 0.02528376]]) 205s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) 205s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 205s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s _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]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 205s Multiply 6.283185307179586 and 1.133 205s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 205s _space_group.multiplicity: is_value True provide_value True value 4 205s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.index_k', '_refln.form_factor_table'] 205s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 205s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 205s 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']} 205s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 205s Function passed variables (-24.483011935688943-0.14531513873147284j) 205s Function passed variables (-32.10013070476691-0.022105624142555236j) 205s Function passed variables (6.968572973478574+0.03567944175180271j) 205s Adding _refln.f_calc, found pre-existing names: ['_refln.f_complex', '_refln.index_h', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.index_k', '_refln.form_factor_table'] 205s _refln.f_complex: is_value True provide_value False value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 205s Turning [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] into string 207s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063]x 207s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 207s 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']} 207s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 207s Result: [24.483443179680258, 32.10013831623998, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 207s CIF_CORE3.0.06 is a DDLm dictionary 207s Import mode All applied to following frames 208s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 208s TEMPL_ATTR1.4.08 is a DDLm dictionary 208s Import mode All applied to following frames 208s [] 208s Loopable cats:[] 208s Expansion list:{} 208s Expansion cat/obj values: {} 208s Keys for categories{} 208s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 208s COM_VAL1.4.05 is a DDLm dictionary 208s Import mode All applied to following frames 208s [] 208s Loopable cats:[] 208s Expansion list:{} 208s Expansion cat/obj values: {} 208s Keys for categories{} 208s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 208s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 208s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 208s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 208s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 208s Doing full dictionary initialisation 208s Target id: _reflns_shell.d_res_limits 208s Found explicit loop category alias: s for reflns_shell 208s Target id: _cell.reciprocal_vector_b 208s Found explicit loop category alias: c for cell 208s Target id: _refine_diff.density_min 208s Target id: _geom_angle.value 208s Found explicit loop category alias: a for geom_angle 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _refine_ls.f_calc_precision 208s Target id: _space_group.multiplicity 208s Target id: _atom_sites_cartn_transform.matrix 208s Target id: _cell.volume 208s Found explicit loop category alias: c for cell 208s Target id: _atom_site.tensor_beta 208s Found explicit loop category alias: a for atom_site 208s Target id: _reflns.limit_min 208s Found explicit loop category alias: t for reflns 208s Target id: _atom_type_scat.dispersion_real 208s Found explicit loop category alias: q for atom_type_scat 208s Target id: _atom_type_scat.hi_ang_fox_coeffs 208s Found explicit loop category alias: t for atom_type_scat 208s Target id: _model_site.radius_bond 208s Found explicit loop category alias: m for model_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type 208s Target id: _model_site.fract_xyz 208s Found explicit loop category alias: m for model_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _exptl_crystal_face.hkl 208s Found explicit loop category alias: f for exptl_crystal_face 208s Target id: _atom_sites_cartn_transform.vector 208s Target id: _cell.reciprocal_vector_c 208s Found explicit loop category alias: c for cell 208s Target id: _refln.f_calc 208s Target id: _cell.metric_tensor 208s Found explicit loop category alias: c for cell 208s Target id: _atom_sites_cartn_transform.mat_13 208s Target id: _display_colour.rgb 208s Found explicit loop category alias: c for display_colour 208s Target id: _diffrn_refln.hkl 208s Found explicit loop category alias: a for diffrn_refln 208s Target id: _geom_hbond.distance_da 208s Found explicit loop category alias: g for geom_hbond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _diffrn_orient_matrix.ubij 208s Found explicit loop category alias: o for diffrn_orient_matrix 208s Target id: _atom_sites_fract_transform.vector 208s Found explicit loop category alias: t for atom_sites_fract_transform 208s Target id: _model_site.adp_matrix_beta 208s Found explicit loop category alias: m for model_site 208s Set sub_subject to atom_site 208s Set sub_subject to space_group_symop 208s Target id: _atom_type.number_in_cell 208s Found explicit loop category alias: t for atom_type 208s Target id: _refine_diff.density_max 208s Target id: _model_site.type_symbol 208s Target id: _refln.d_spacing 208s Target id: _exptl_crystal.density_diffrn 208s Target id: _atom_sites_cartn_transform.mat_11 208s Target id: _geom_bond.distance 208s Found explicit loop category alias: b for geom_bond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _cell.reciprocal_orthogonal_matrix 208s Target id: _space_group_symop.rt 208s Target id: _reflns.limit_max 208s Found explicit loop category alias: t for reflns 208s Target id: _atom_type_scat.dispersion_imag 208s Found explicit loop category alias: q for atom_type_scat 208s Target id: _cell.reciprocal_metric_tensor 208s Found explicit loop category alias: c for cell 208s Target id: _atom_sites_cartn_transform.mat_21 208s Target id: _refln.intensity_calc 208s Target id: _cell.reciprocal_angle_gamma 208s Found explicit loop category alias: c for cell 208s Target id: _refln.phase_calc 208s Target id: _refln.f_complex 208s Found explicit loop category alias: r for refln 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type_scat 208s Target id: _exptl_crystal.colour 208s Target id: _diffrn_standard_refln.hkl 208s Found explicit loop category alias: d for diffrn_standard_refln 208s Target id: _refine_ls.r_factor_all 208s Target id: _atom_sites_fract_transform.matrix 208s Found explicit loop category alias: a for atom_sites_fract_transform 208s Target id: _atom_type.radius_contact 208s Target id: _space_group_symop.id 208s Target id: _refln.b_calc 208s Target id: _refine_diff.density_rms 208s Target id: _cell.orthogonal_matrix 208s Found explicit loop category alias: c for cell 208s Target id: _cell.vector_c 208s Target id: _diffrn_reflns_transf_matrix.tij 208s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 208s Target id: _atom_site.cartn_xyz 208s Found explicit loop category alias: a for atom_site 208s Target id: _geom_hbond.distance_dh 208s Found explicit loop category alias: g for geom_hbond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _diffrn_reflns.limit_max 208s Found explicit loop category alias: t for diffrn_reflns 208s Target id: _refln.b_meas 208s Target id: _cell.convert_uij_to_betaij 208s Found explicit loop category alias: c for cell 208s Target id: _cell.vector_a 208s Target id: _atom_site_aniso.type_symbol 208s Target id: _atom_type_scat.cromer_mann_coeffs 208s Found explicit loop category alias: t for atom_type_scat 208s Target id: geom_contact 208s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 208s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 208s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 208s 208s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for __pi2 in __loop_range2: 208s if ciffile["_model_site.symop"][__pi2]!='1_555': 208s continue 208s 208s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 208s 208s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 208s 208s label = ciffile["_model_site.label"][__pi2] 208s 208s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_space_group_symop.id'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range3 = range(len(ciffile[__pycitems[0]])) 208s for ns in __loop_range3: 208s 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]) 208s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 208s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 208s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 208s tran = list( StarList([i,j,k])) 208s bxyz = drel_runtime.drel_add(axyz,tran) 208s 208s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 208s 208s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 208s 208s if dradc: 208s continue 208s 208s 208s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 208s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 208s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 208s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 208s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s Target id: _atom_sites_cartn_transform.mat_32 208s Target id: _atom_site.type_symbol 208s Target id: _refln.a_meas 208s Target id: _cell.atomic_mass 208s Target id: _refln.f_meas_su 208s Target id: _cell.convert_uiso_to_uij 208s Found explicit loop category alias: c for cell 208s Target id: _cell.reciprocal_angle_beta 208s Found explicit loop category alias: c for cell 208s Target id: _atom_site.fract_xyz 208s Found explicit loop category alias: a for atom_site 208s Target id: _atom_site.site_symmetry_multiplicity 208s Found explicit loop category alias: a for atom_site 208s Target id: _atom_type.key 208s Target id: _space_group_symop.t 208s Target id: _space_group.crystal_system 208s Target id: geom_bond 208s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 208s dmin = ciffile['_geom.bond_distance_min'] 208s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for i in __loop_range1: 208s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 208s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for j in __loop_range2: 208s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 208s continue 208s 208s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 208s 208s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 208s continue 208s 208s 208s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 208s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 208s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 208s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 208s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 208s 208s 208s 208s 208s 208s 208s Target id: _atom_site_aniso.matrix_u 208s Found explicit loop category alias: a for atom_site_aniso 208s Target id: _cell.reciprocal_length_a 208s Target id: _refln.f_squared_calc 208s Target id: _space_group_symop.r 208s Target id: _cell.reciprocal_length_b 208s Target id: _refln.a_calc 208s Target id: _atom_type_scat.dispersion 208s Found explicit loop category alias: s for atom_type_scat 208s Target id: _geom_contact.distance 208s Found explicit loop category alias: c for geom_contact 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _cell.vector_b 208s Target id: geom_torsion 208s Syntax error at position 1410, line 58265 token =, value = 208s Surrounding text: .atom_site_label_1 = m1.label 208s .atom_site_label_2 *= m2.label 208s .atom_site_label_3 = m3.label 208s 208s Syntax error in method for geom_torsion; leaving as is 208s ("", 'SyntaxError()') 208s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 208s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 208s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 208s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 208s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 208s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 208s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 208s tok = call_errorfunc(self.errorfunc, errtoken, self) 208s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 208s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 208s r = errorfunc(token) 208s ^^^^^^^^^^^^^^^^ 208s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 208s raise SyntaxError 208s None 208s Target id: _atom_sites_cartn_transform.mat_33 208s Target id: _cell.reciprocal_length_c 208s Target id: _atom_sites_cartn_transform.mat_23 208s Target id: _diffrn_orient_refln.hkl 208s Found explicit loop category alias: a for diffrn_orient_refln 208s Target id: model_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type 208s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 208s atomlist = list() 208s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_atom_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 208s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 208s 208s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 208s 208s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 208s 208s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 208s 208s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 208s 208s 208s molelist = list() 208s dmin = ciffile['_geom.bond_distance_min'] 208s m = 0 208s n = 0 208s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 208s if m1!=0: 208s continue 208s 208s m = drel_runtime.aug_add(m,1) 208s 208s n = drel_runtime.aug_add(n,1) 208s 208s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 208s 208s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 208s 208s while True: 208s connect = "no" 208s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 208s if m2!=m: 208s continue 208s 208s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 208s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 208s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_space_group_symop.id'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for ns in __loop_range2: 208s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 208s bxyz,tran = Closest( axyz,a2,ciffile) 208s 208s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 208s 208s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 208s 208s if d>dmin and d %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_atom_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 208s if type not in typelist: 208s typelist = drel_runtime.aug_append(typelist,type) 208s 208s 208s 208s for type in copy(typelist): 208s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 208s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 208s 208s 208s 208s Target id: _geom_hbond.angle_dha 208s Found explicit loop category alias: a for geom_hbond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _refln.f_squared_meas 208s Target id: _atom_sites_cartn_transform.mat_12 208s Target id: _cell_measurement_refln.hkl 208s Found explicit loop category alias: c for cell_measurement_refln 208s Target id: geom_angle 208s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 208s dmin = ciffile['_geom.bond_distance_min'] 208s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for i in __loop_range1: 208s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 208s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for j in __loop_range2: 208s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 208s continue 208s 208s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 208s 208s d1 = numpy.linalg.norm( v1) 208s 208s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 208s continue 208s 208s 208s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 208s 208s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range3 = range(len(ciffile[__pycitems[0]])) 208s __loop_range3 = [a for a in __loop_range3 if a > j] 208s for k in __loop_range3: 208s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 208s continue 208s 208s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 208s 208s d2 = numpy.linalg.norm( v2) 208s 208s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 208s continue 208s 208s 208s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 208s 208s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 208s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 208s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 208s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 208s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 208s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 208s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 208s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 208s 208s 208s 208s 208s 208s 208s 210s . 210s Target id: _refln.f_meas 210s Target id: _cell.reciprocal_angle_alpha 210s Found explicit loop category alias: c for cell 210s Target id: _refln.f_squared_meas_su 210s Target id: _space_group_symop.seitz_matrix 210s Target id: _exptl_crystal.f_000 210s Target id: _refln.form_factor_table 210s Found explicit loop category alias: r for refln 210s Target id: _model_site.adp_eigen_system 210s Target id: _model_site.radius_contact 210s Found explicit loop category alias: m for model_site 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_type 210s Target id: _atom_sites_cartn_transform.mat_31 210s Target id: _cell.reciprocal_vector_a 210s Found explicit loop category alias: c for cell 210s Target id: _geom_hbond.distance_ha 210s Found explicit loop category alias: g for geom_hbond 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s 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 }"] 210s 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 }'] 210s 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 }"] 210s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 210s 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 }'] 210s 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 }"] 210s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 210s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 210s def SymKey (s,ciffile): 210s if s=='.': 210s n = 1 210s 210s else: 210s n = int( s[0]) 210s 210s SymKey = n 210s 210s 210s return SymKey 210s 210s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 210s def SeitzFromJones (j,ciffile): 210s joneschrs = "123456xyz/,+- " 210s 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') 210s 210s axis = 0 210s 210s sign = 1 210s 210s inum = 0 210s 210s for i in range(0,numpy.subtract(len( j),1)+1,1): 210s c = j[i] 210s if c not in joneschrs: 210s print( 'illegal char in symmetry xyz') 210s 210s 210s if c==' ': 210s continue 210s 210s 210s if c==',': 210s axis = drel_runtime.aug_add(axis,1) 210s inum = 0 210s 210s sign = 1 210s 210s 210s elif c=='+': 210s sign = drel_runtime.drel_dot(+1,1) 210s 210s elif c=='-': 210s sign = drel_runtime.drel_dot(-1,1) 210s 210s elif c=='x': 210s s[axis,0] = sign 210s 210s elif c=='y': 210s s[axis,1] = sign 210s 210s elif c=='z': 210s s[axis,2] = sign 210s 210s else: 210s if inum==0: 210s m = int( c) 210s 210s if inum==1 and c!='/': 210s print( 'illegal num in symmetry xyz') 210s 210s 210s if inum==2: 210s n = int( c) 210s if n==5: 210s print( 'illegal translation in symmetry xyz') 210s 210s 210s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 210s 210s sign = 1 210s 210s 210s 210s inum = drel_runtime.aug_add(inum,1) 210s 210s 210s 210s 210s 210s SeitzFromJones = s 210s 210s 210s return SeitzFromJones 210s 210s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 210s def Symop (n,t,ciffile): 210s d = drel_runtime.drel_add(t,5) 210s 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])) 210s 210s 210s return Symop 210s 210s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 210s def AtomType (s,ciffile): 210s m = len( s) 210s n = 1 210s 210s if m>1 and s[1] not in '0123456789': 210s n = 2 210s 210s 210s if m>2 and s[2] in '+-': 210s n = 3 210s 210s 210s if m>3 and s[3] in '+-': 210s n = 4 210s 210s 210s AtomType = s[0:n] 210s 210s 210s return AtomType 210s 210s Set sub_subject to space_group_symop 210s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 210s def SymEquiv (c,x,ciffile): 210s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 210s 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)) 210s 210s 210s return SymEquiv 210s 210s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 210s def SymLat (s,ciffile): 210s if s[0]==' ': 210s v = StarList([5,5,5]) 210s 210s else: 210s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 210s 210s SymLat = numpy.subtract(v,5) 210s 210s 210s return SymLat 210s 210s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 210s def Closest (v,w,ciffile): 210s d = numpy.subtract(v,w) 210s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 210s 210s Closest = list( [drel_runtime.drel_add(v,t),t]) 210s 210s 210s return Closest 210s 210s CIF_CORE3.0.06 is a DDLm dictionary 210s Import mode All applied to following frames 211s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 211s TEMPL_ATTR1.4.08 is a DDLm dictionary 211s Import mode All applied to following frames 211s [] 211s Loopable cats:[] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{} 211s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 211s COM_VAL1.4.05 is a DDLm dictionary 211s Import mode All applied to following frames 211s [] 211s Loopable cats:[] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{} 211s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 211s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 211s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 211s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 211s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 211s Doing full dictionary initialisation 211s Target id: _reflns_shell.d_res_limits 211s Found explicit loop category alias: s for reflns_shell 211s Target id: _cell.reciprocal_vector_b 211s Found explicit loop category alias: c for cell 211s Target id: _refine_diff.density_min 211s Target id: _geom_angle.value 211s Found explicit loop category alias: a for geom_angle 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _refine_ls.f_calc_precision 211s Target id: _space_group.multiplicity 211s Target id: _atom_sites_cartn_transform.matrix 211s Target id: _cell.volume 211s Found explicit loop category alias: c for cell 211s Target id: _atom_site.tensor_beta 211s Found explicit loop category alias: a for atom_site 211s Target id: _reflns.limit_min 211s Found explicit loop category alias: t for reflns 211s Target id: _atom_type_scat.dispersion_real 211s Found explicit loop category alias: q for atom_type_scat 211s Target id: _atom_type_scat.hi_ang_fox_coeffs 211s Found explicit loop category alias: t for atom_type_scat 211s Target id: _model_site.radius_bond 211s Found explicit loop category alias: m for model_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type 211s Target id: _model_site.fract_xyz 211s Found explicit loop category alias: m for model_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _exptl_crystal_face.hkl 211s Found explicit loop category alias: f for exptl_crystal_face 211s Target id: _atom_sites_cartn_transform.vector 211s Target id: _cell.reciprocal_vector_c 211s Found explicit loop category alias: c for cell 211s Target id: _refln.f_calc 211s Target id: _cell.metric_tensor 211s Found explicit loop category alias: c for cell 211s Target id: _atom_sites_cartn_transform.mat_13 211s Target id: _display_colour.rgb 211s Found explicit loop category alias: c for display_colour 211s Target id: _diffrn_refln.hkl 211s Found explicit loop category alias: a for diffrn_refln 211s Target id: _geom_hbond.distance_da 211s Found explicit loop category alias: g for geom_hbond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _diffrn_orient_matrix.ubij 211s Found explicit loop category alias: o for diffrn_orient_matrix 211s Target id: _atom_sites_fract_transform.vector 211s Found explicit loop category alias: t for atom_sites_fract_transform 211s Target id: _model_site.adp_matrix_beta 211s Found explicit loop category alias: m for model_site 211s Set sub_subject to atom_site 211s Set sub_subject to space_group_symop 211s Target id: _atom_type.number_in_cell 211s Found explicit loop category alias: t for atom_type 211s Target id: _refine_diff.density_max 211s Target id: _model_site.type_symbol 211s Target id: _refln.d_spacing 211s Target id: _exptl_crystal.density_diffrn 211s Target id: _atom_sites_cartn_transform.mat_11 211s Target id: _geom_bond.distance 211s Found explicit loop category alias: b for geom_bond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _cell.reciprocal_orthogonal_matrix 211s Target id: _space_group_symop.rt 211s Target id: _reflns.limit_max 211s Found explicit loop category alias: t for reflns 211s Target id: _atom_type_scat.dispersion_imag 211s Found explicit loop category alias: q for atom_type_scat 211s Target id: _cell.reciprocal_metric_tensor 211s Found explicit loop category alias: c for cell 211s Target id: _atom_sites_cartn_transform.mat_21 211s Target id: _refln.intensity_calc 211s Target id: _cell.reciprocal_angle_gamma 211s Found explicit loop category alias: c for cell 211s Target id: _refln.phase_calc 211s Target id: _refln.f_complex 211s Found explicit loop category alias: r for refln 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type_scat 211s Target id: _exptl_crystal.colour 211s Target id: _diffrn_standard_refln.hkl 211s Found explicit loop category alias: d for diffrn_standard_refln 211s Target id: _refine_ls.r_factor_all 211s Target id: _atom_sites_fract_transform.matrix 211s Found explicit loop category alias: a for atom_sites_fract_transform 211s Target id: _atom_type.radius_contact 211s Target id: _space_group_symop.id 211s Target id: _refln.b_calc 211s Target id: _refine_diff.density_rms 211s Target id: _cell.orthogonal_matrix 211s Found explicit loop category alias: c for cell 211s Target id: _cell.vector_c 211s Target id: _diffrn_reflns_transf_matrix.tij 211s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 211s Target id: _atom_site.cartn_xyz 211s Found explicit loop category alias: a for atom_site 211s Target id: _geom_hbond.distance_dh 211s Found explicit loop category alias: g for geom_hbond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _diffrn_reflns.limit_max 211s Found explicit loop category alias: t for diffrn_reflns 211s Target id: _refln.b_meas 211s Target id: _cell.convert_uij_to_betaij 211s Found explicit loop category alias: c for cell 211s Target id: _cell.vector_a 211s Target id: _atom_site_aniso.type_symbol 211s Target id: _atom_type_scat.cromer_mann_coeffs 211s Found explicit loop category alias: t for atom_type_scat 211s Target id: geom_contact 211s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 211s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 211s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 211s 211s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for __pi2 in __loop_range2: 211s if ciffile["_model_site.symop"][__pi2]!='1_555': 211s continue 211s 211s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 211s 211s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 211s 211s label = ciffile["_model_site.label"][__pi2] 211s 211s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_space_group_symop.id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range3 = range(len(ciffile[__pycitems[0]])) 211s for ns in __loop_range3: 211s 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]) 211s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 211s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 211s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 211s tran = list( StarList([i,j,k])) 211s bxyz = drel_runtime.drel_add(axyz,tran) 211s 211s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 211s 211s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 211s 211s if dradc: 211s continue 211s 211s 211s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 211s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 211s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 211s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 211s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s Target id: _atom_sites_cartn_transform.mat_32 211s Target id: _atom_site.type_symbol 211s Target id: _refln.a_meas 211s Target id: _cell.atomic_mass 211s Target id: _refln.f_meas_su 211s Target id: _cell.convert_uiso_to_uij 211s Found explicit loop category alias: c for cell 211s Target id: _cell.reciprocal_angle_beta 211s Found explicit loop category alias: c for cell 211s Target id: _atom_site.fract_xyz 211s Found explicit loop category alias: a for atom_site 211s Target id: _atom_site.site_symmetry_multiplicity 211s Found explicit loop category alias: a for atom_site 211s Target id: _atom_type.key 211s Target id: _space_group_symop.t 211s Target id: _space_group.crystal_system 211s Target id: geom_bond 211s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 211s dmin = ciffile['_geom.bond_distance_min'] 211s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for i in __loop_range1: 211s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 211s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for j in __loop_range2: 211s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 211s continue 211s 211s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 211s 211s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 211s continue 211s 211s 211s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 211s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 211s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 211s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 211s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 211s 211s 211s 211s 211s 211s 211s Target id: _atom_site_aniso.matrix_u 211s Found explicit loop category alias: a for atom_site_aniso 211s Target id: _cell.reciprocal_length_a 211s Target id: _refln.f_squared_calc 211s Target id: _space_group_symop.r 211s Target id: _cell.reciprocal_length_b 211s Target id: _refln.a_calc 211s Target id: _atom_type_scat.dispersion 211s Found explicit loop category alias: s for atom_type_scat 211s Target id: _geom_contact.distance 211s Found explicit loop category alias: c for geom_contact 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _cell.vector_b 211s Target id: geom_torsion 211s Syntax error at position 1410, line 64319 token =, value = 211s Surrounding text: .atom_site_label_1 = m1.label 211s .atom_site_label_2 *= m2.label 211s .atom_site_label_3 = m3.label 211s 211s Syntax error in method for geom_torsion; leaving as is 211s ("", 'SyntaxError()') 211s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 211s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 211s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 211s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 211s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 211s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 211s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 211s tok = call_errorfunc(self.errorfunc, errtoken, self) 211s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 211s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 211s r = errorfunc(token) 211s ^^^^^^^^^^^^^^^^ 211s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 211s raise SyntaxError 211s None 211s Target id: _atom_sites_cartn_transform.mat_33 211s Target id: _cell.reciprocal_length_c 211s Target id: _atom_sites_cartn_transform.mat_23 211s Target id: _diffrn_orient_refln.hkl 211s Found explicit loop category alias: a for diffrn_orient_refln 211s Target id: model_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type 211s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 211s atomlist = list() 211s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_atom_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 211s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 211s 211s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 211s 211s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 211s 211s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 211s 211s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 211s 211s 211s molelist = list() 211s dmin = ciffile['_geom.bond_distance_min'] 211s m = 0 211s n = 0 211s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 211s if m1!=0: 211s continue 211s 211s m = drel_runtime.aug_add(m,1) 211s 211s n = drel_runtime.aug_add(n,1) 211s 211s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 211s 211s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 211s 211s while True: 211s connect = "no" 211s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 211s if m2!=m: 211s continue 211s 211s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 211s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 211s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_space_group_symop.id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for ns in __loop_range2: 211s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 211s bxyz,tran = Closest( axyz,a2,ciffile) 211s 211s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 211s 211s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 211s 211s if d>dmin and d %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_atom_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 211s if type not in typelist: 211s typelist = drel_runtime.aug_append(typelist,type) 211s 211s 211s 211s for type in copy(typelist): 211s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 211s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 211s 211s 211s 211s Target id: _geom_hbond.angle_dha 211s Found explicit loop category alias: a for geom_hbond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _refln.f_squared_meas 211s Target id: _atom_sites_cartn_transform.mat_12 211s Target id: _cell_measurement_refln.hkl 211s Found explicit loop category alias: c for cell_measurement_refln 211s Target id: geom_angle 211s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 211s dmin = ciffile['_geom.bond_distance_min'] 211s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for i in __loop_range1: 211s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 211s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for j in __loop_range2: 211s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 211s continue 211s 211s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 211s 211s d1 = numpy.linalg.norm( v1) 211s 211s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 211s continue 211s 211s 211s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 211s 211s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range3 = range(len(ciffile[__pycitems[0]])) 211s __loop_range3 = [a for a in __loop_range3 if a > j] 211s for k in __loop_range3: 211s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 211s continue 211s 211s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 211s 211s d2 = numpy.linalg.norm( v2) 211s 211s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 211s continue 211s 211s 211s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 211s 211s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 211s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 211s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 211s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 211s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 211s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 211s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 211s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 211s 211s 211s 211s 211s 211s 211s 213s . 213s Target id: _refln.f_meas 213s Target id: _cell.reciprocal_angle_alpha 213s Found explicit loop category alias: c for cell 213s Target id: _refln.f_squared_meas_su 213s Target id: _space_group_symop.seitz_matrix 213s Target id: _exptl_crystal.f_000 213s Target id: _refln.form_factor_table 213s Found explicit loop category alias: r for refln 213s Target id: _model_site.adp_eigen_system 213s Target id: _model_site.radius_contact 213s Found explicit loop category alias: m for model_site 213s Found category used as item tag: subscribing 213s Set sub_subject to atom_type 213s Target id: _atom_sites_cartn_transform.mat_31 213s Target id: _cell.reciprocal_vector_a 213s Found explicit loop category alias: c for cell 213s Target id: _geom_hbond.distance_ha 213s Found explicit loop category alias: g for geom_hbond 213s Found category used as item tag: subscribing 213s Set sub_subject to atom_site 213s Found category used as item tag: subscribing 213s Set sub_subject to atom_site 213s 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 }"] 213s 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 }'] 213s 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 }"] 213s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 213s 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 }'] 213s 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 }"] 213s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 213s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 213s def SymKey (s,ciffile): 213s if s=='.': 213s n = 1 213s 213s else: 213s n = int( s[0]) 213s 213s SymKey = n 213s 213s 213s return SymKey 213s 213s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 213s def SeitzFromJones (j,ciffile): 213s joneschrs = "123456xyz/,+- " 213s 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') 213s 213s axis = 0 213s 213s sign = 1 213s 213s inum = 0 213s 213s for i in range(0,numpy.subtract(len( j),1)+1,1): 213s c = j[i] 213s if c not in joneschrs: 213s print( 'illegal char in symmetry xyz') 213s 213s 213s if c==' ': 213s continue 213s 213s 213s if c==',': 213s axis = drel_runtime.aug_add(axis,1) 213s inum = 0 213s 213s sign = 1 213s 213s 213s elif c=='+': 213s sign = drel_runtime.drel_dot(+1,1) 213s 213s elif c=='-': 213s sign = drel_runtime.drel_dot(-1,1) 213s 213s elif c=='x': 213s s[axis,0] = sign 213s 213s elif c=='y': 213s s[axis,1] = sign 213s 213s elif c=='z': 213s s[axis,2] = sign 213s 213s else: 213s if inum==0: 213s m = int( c) 213s 213s if inum==1 and c!='/': 213s print( 'illegal num in symmetry xyz') 213s 213s 213s if inum==2: 213s n = int( c) 213s if n==5: 213s print( 'illegal translation in symmetry xyz') 213s 213s 213s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 213s 213s sign = 1 213s 213s 213s 213s inum = drel_runtime.aug_add(inum,1) 213s 213s 213s 213s 213s 213s SeitzFromJones = s 213s 213s 213s return SeitzFromJones 213s 213s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 213s def Symop (n,t,ciffile): 213s d = drel_runtime.drel_add(t,5) 213s 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])) 213s 213s 213s return Symop 213s 213s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 213s def AtomType (s,ciffile): 213s m = len( s) 213s n = 1 213s 213s if m>1 and s[1] not in '0123456789': 213s n = 2 213s 213s 213s if m>2 and s[2] in '+-': 213s n = 3 213s 213s 213s if m>3 and s[3] in '+-': 213s n = 4 213s 213s 213s AtomType = s[0:n] 213s 213s 213s return AtomType 213s 213s Set sub_subject to space_group_symop 213s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 213s def SymEquiv (c,x,ciffile): 213s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 213s 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)) 213s 213s 213s return SymEquiv 213s 213s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 213s def SymLat (s,ciffile): 213s if s[0]==' ': 213s v = StarList([5,5,5]) 213s 213s else: 213s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 213s 213s SymLat = numpy.subtract(v,5) 213s 213s 213s return SymLat 213s 213s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 213s def Closest (v,w,ciffile): 213s d = numpy.subtract(v,w) 213s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 213s 213s Closest = list( [drel_runtime.drel_add(v,t),t]) 213s 213s 213s return Closest 213s 213s CIF_CORE3.0.06 is a DDLm dictionary 213s Import mode All applied to following frames 214s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 214s TEMPL_ATTR1.4.08 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:[] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{} 214s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 214s COM_VAL1.4.05 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:[] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{} 214s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 214s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 214s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 214s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 215s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 215s Doing full dictionary initialisation 215s Target id: _reflns_shell.d_res_limits 215s Found explicit loop category alias: s for reflns_shell 215s Target id: _cell.reciprocal_vector_b 215s Found explicit loop category alias: c for cell 215s Target id: _refine_diff.density_min 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: _refine_ls.f_calc_precision 215s Target id: _space_group.multiplicity 215s Target id: _atom_sites_cartn_transform.matrix 215s Target id: _cell.volume 215s Found explicit loop category alias: c for cell 215s Target id: _atom_site.tensor_beta 215s Found explicit loop category alias: a for atom_site 215s Target id: _reflns.limit_min 215s Found explicit loop category alias: t for reflns 215s Target id: _atom_type_scat.dispersion_real 215s Found explicit loop category alias: q for atom_type_scat 215s Target id: _atom_type_scat.hi_ang_fox_coeffs 215s Found explicit loop category alias: t for atom_type_scat 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: _model_site.fract_xyz 215s Found explicit loop category alias: m for model_site 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Target id: _exptl_crystal_face.hkl 215s Found explicit loop category alias: f for exptl_crystal_face 215s Target id: _atom_sites_cartn_transform.vector 215s Target id: _cell.reciprocal_vector_c 215s Found explicit loop category alias: c for cell 215s Target id: _refln.f_calc 215s Target id: _cell.metric_tensor 215s Found explicit loop category alias: c for cell 215s Target id: _atom_sites_cartn_transform.mat_13 215s Target id: _display_colour.rgb 215s Found explicit loop category alias: c for display_colour 215s Target id: _diffrn_refln.hkl 215s Found explicit loop category alias: a for diffrn_refln 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: _diffrn_orient_matrix.ubij 215s Found explicit loop category alias: o for diffrn_orient_matrix 215s Target id: _atom_sites_fract_transform.vector 215s Found explicit loop category alias: t for atom_sites_fract_transform 215s Target id: _model_site.adp_matrix_beta 215s Found explicit loop category alias: m for model_site 215s Set sub_subject to atom_site 215s Set sub_subject to space_group_symop 215s Target id: _atom_type.number_in_cell 215s Found explicit loop category alias: t for atom_type 215s Target id: _refine_diff.density_max 215s Target id: _model_site.type_symbol 215s Target id: _refln.d_spacing 215s Target id: _exptl_crystal.density_diffrn 215s Target id: _atom_sites_cartn_transform.mat_11 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: _cell.reciprocal_orthogonal_matrix 215s Target id: _space_group_symop.rt 215s Target id: _reflns.limit_max 215s Found explicit loop category alias: t for reflns 215s Target id: _atom_type_scat.dispersion_imag 215s Found explicit loop category alias: q for atom_type_scat 215s Target id: _cell.reciprocal_metric_tensor 215s Found explicit loop category alias: c for cell 215s Target id: _atom_sites_cartn_transform.mat_21 215s Target id: _refln.intensity_calc 215s Target id: _cell.reciprocal_angle_gamma 215s Found explicit loop category alias: c for cell 215s Target id: _refln.phase_calc 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: _exptl_crystal.colour 215s Target id: _diffrn_standard_refln.hkl 215s Found explicit loop category alias: d for diffrn_standard_refln 215s Target id: _refine_ls.r_factor_all 215s Target id: _atom_sites_fract_transform.matrix 215s Found explicit loop category alias: a for atom_sites_fract_transform 215s Target id: _atom_type.radius_contact 215s Target id: _space_group_symop.id 215s Target id: _refln.b_calc 215s Target id: _refine_diff.density_rms 215s Target id: _cell.orthogonal_matrix 215s Found explicit loop category alias: c for cell 215s Target id: _cell.vector_c 215s Target id: _diffrn_reflns_transf_matrix.tij 215s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 215s Target id: _atom_site.cartn_xyz 215s Found explicit loop category alias: a for atom_site 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: _diffrn_reflns.limit_max 215s Found explicit loop category alias: t for diffrn_reflns 215s Target id: _refln.b_meas 215s Target id: _cell.convert_uij_to_betaij 215s Found explicit loop category alias: c for cell 215s Target id: _cell.vector_a 215s Target id: _atom_site_aniso.type_symbol 215s Target id: _atom_type_scat.cromer_mann_coeffs 215s Found explicit loop category alias: t for atom_type_scat 215s Target id: geom_contact 215s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 215s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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_sites_cartn_transform.mat_32 215s Target id: _atom_site.type_symbol 215s Target id: _refln.a_meas 215s Target id: _cell.atomic_mass 215s Target id: _refln.f_meas_su 215s Target id: _cell.convert_uiso_to_uij 215s Found explicit loop category alias: c for cell 215s Target id: _cell.reciprocal_angle_beta 215s Found explicit loop category alias: c for cell 215s Target id: _atom_site.fract_xyz 215s Found explicit loop category alias: a for atom_site 215s Target id: _atom_site.site_symmetry_multiplicity 215s Found explicit loop category alias: a for atom_site 215s Target id: _atom_type.key 215s Target id: _space_group_symop.t 215s Target id: _space_group.crystal_system 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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: _atom_site_aniso.matrix_u 215s Found explicit loop category alias: a for atom_site_aniso 215s Target id: _cell.reciprocal_length_a 215s Target id: _refln.f_squared_calc 215s Target id: _space_group_symop.r 215s Target id: _cell.reciprocal_length_b 215s Target id: _refln.a_calc 215s Target id: _atom_type_scat.dispersion 215s Found explicit loop category alias: s for atom_type_scat 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.vector_b 215s Target id: geom_torsion 215s Syntax error at position 1410, line 70373 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 215s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 215s r = errorfunc(token) 215s ^^^^^^^^^^^^^^^^ 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: _atom_sites_cartn_transform.mat_33 215s Target id: _cell.reciprocal_length_c 215s Target id: _atom_sites_cartn_transform.mat_23 215s Target id: _diffrn_orient_refln.hkl 215s Found explicit loop category alias: a for diffrn_orient_refln 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_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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 %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_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: _refln.f_squared_meas 215s Target id: _atom_sites_cartn_transform.mat_12 215s Target id: _cell_measurement_refln.hkl 215s Found explicit loop category alias: c for cell_measurement_refln 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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 217s . 217s Target id: _refln.f_meas 217s Target id: _cell.reciprocal_angle_alpha 217s Found explicit loop category alias: c for cell 217s Target id: _refln.f_squared_meas_su 217s Target id: _space_group_symop.seitz_matrix 217s Target id: _exptl_crystal.f_000 217s Target id: _refln.form_factor_table 217s Found explicit loop category alias: r for refln 217s Target id: _model_site.adp_eigen_system 217s Target id: _model_site.radius_contact 217s Found explicit loop category alias: m for model_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_type 217s Target id: _atom_sites_cartn_transform.mat_31 217s Target id: _cell.reciprocal_vector_a 217s Found explicit loop category alias: c for cell 217s Target id: _geom_hbond.distance_ha 217s Found explicit loop category alias: g for geom_hbond 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s 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 }"] 217s 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 }'] 217s 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 }"] 217s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 217s 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 }'] 217s 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 }"] 217s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 217s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 217s def SymKey (s,ciffile): 217s if s=='.': 217s n = 1 217s 217s else: 217s n = int( s[0]) 217s 217s SymKey = n 217s 217s 217s return SymKey 217s 217s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 217s def SeitzFromJones (j,ciffile): 217s joneschrs = "123456xyz/,+- " 217s 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') 217s 217s axis = 0 217s 217s sign = 1 217s 217s inum = 0 217s 217s for i in range(0,numpy.subtract(len( j),1)+1,1): 217s c = j[i] 217s if c not in joneschrs: 217s print( 'illegal char in symmetry xyz') 217s 217s 217s if c==' ': 217s continue 217s 217s 217s if c==',': 217s axis = drel_runtime.aug_add(axis,1) 217s inum = 0 217s 217s sign = 1 217s 217s 217s elif c=='+': 217s sign = drel_runtime.drel_dot(+1,1) 217s 217s elif c=='-': 217s sign = drel_runtime.drel_dot(-1,1) 217s 217s elif c=='x': 217s s[axis,0] = sign 217s 217s elif c=='y': 217s s[axis,1] = sign 217s 217s elif c=='z': 217s s[axis,2] = sign 217s 217s else: 217s if inum==0: 217s m = int( c) 217s 217s if inum==1 and c!='/': 217s print( 'illegal num in symmetry xyz') 217s 217s 217s if inum==2: 217s n = int( c) 217s if n==5: 217s print( 'illegal translation in symmetry xyz') 217s 217s 217s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 217s 217s sign = 1 217s 217s 217s 217s inum = drel_runtime.aug_add(inum,1) 217s 217s 217s 217s 217s 217s SeitzFromJones = s 217s 217s 217s return SeitzFromJones 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 WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 217s def AtomType (s,ciffile): 217s m = len( s) 217s n = 1 217s 217s if m>1 and s[1] not in '0123456789': 217s n = 2 217s 217s 217s if m>2 and s[2] in '+-': 217s n = 3 217s 217s 217s if m>3 and s[3] in '+-': 217s n = 4 217s 217s 217s AtomType = s[0:n] 217s 217s 217s return AtomType 217s 217s Set sub_subject to space_group_symop 217s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 217s def SymEquiv (c,x,ciffile): 217s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 217s 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)) 217s 217s 217s return SymEquiv 217s 217s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 217s def SymLat (s,ciffile): 217s if s[0]==' ': 217s v = StarList([5,5,5]) 217s 217s else: 217s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 217s 217s SymLat = numpy.subtract(v,5) 217s 217s 217s return SymLat 217s 217s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 217s def Closest (v,w,ciffile): 217s d = numpy.subtract(v,w) 217s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 217s 217s Closest = list( [drel_runtime.drel_add(v,t),t]) 217s 217s 217s return Closest 217s 217s CIF_CORE3.0.06 is a DDLm dictionary 217s Import mode All applied to following frames 217s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 217s TEMPL_ATTR1.4.08 is a DDLm dictionary 217s Import mode All applied to following frames 217s [] 217s Loopable cats:[] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{} 217s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 217s COM_VAL1.4.05 is a DDLm dictionary 217s Import mode All applied to following frames 217s [] 217s Loopable cats:[] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{} 217s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 217s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 217s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 217s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 218s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 218s Doing full dictionary initialisation 218s Target id: _reflns_shell.d_res_limits 218s Found explicit loop category alias: s for reflns_shell 218s Target id: _cell.reciprocal_vector_b 218s Found explicit loop category alias: c for cell 218s Target id: _refine_diff.density_min 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: _refine_ls.f_calc_precision 218s Target id: _space_group.multiplicity 218s Target id: _atom_sites_cartn_transform.matrix 218s Target id: _cell.volume 218s Found explicit loop category alias: c for cell 218s Target id: _atom_site.tensor_beta 218s Found explicit loop category alias: a for atom_site 218s Target id: _reflns.limit_min 218s Found explicit loop category alias: t for reflns 218s Target id: _atom_type_scat.dispersion_real 218s Found explicit loop category alias: q for atom_type_scat 218s Target id: _atom_type_scat.hi_ang_fox_coeffs 218s Found explicit loop category alias: t for atom_type_scat 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: _model_site.fract_xyz 218s Found explicit loop category alias: m for model_site 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _exptl_crystal_face.hkl 218s Found explicit loop category alias: f for exptl_crystal_face 218s Target id: _atom_sites_cartn_transform.vector 218s Target id: _cell.reciprocal_vector_c 218s Found explicit loop category alias: c for cell 218s Target id: _refln.f_calc 218s Target id: _cell.metric_tensor 218s Found explicit loop category alias: c for cell 218s Target id: _atom_sites_cartn_transform.mat_13 218s Target id: _display_colour.rgb 218s Found explicit loop category alias: c for display_colour 218s Target id: _diffrn_refln.hkl 218s Found explicit loop category alias: a for diffrn_refln 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: _diffrn_orient_matrix.ubij 218s Found explicit loop category alias: o for diffrn_orient_matrix 218s Target id: _atom_sites_fract_transform.vector 218s Found explicit loop category alias: t for atom_sites_fract_transform 218s Target id: _model_site.adp_matrix_beta 218s Found explicit loop category alias: m for model_site 218s Set sub_subject to atom_site 218s Set sub_subject to space_group_symop 218s Target id: _atom_type.number_in_cell 218s Found explicit loop category alias: t for atom_type 218s Target id: _refine_diff.density_max 218s Target id: _model_site.type_symbol 218s Target id: _refln.d_spacing 218s Target id: _exptl_crystal.density_diffrn 218s Target id: _atom_sites_cartn_transform.mat_11 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: _cell.reciprocal_orthogonal_matrix 218s Target id: _space_group_symop.rt 218s Target id: _reflns.limit_max 218s Found explicit loop category alias: t for reflns 218s Target id: _atom_type_scat.dispersion_imag 218s Found explicit loop category alias: q for atom_type_scat 218s Target id: _cell.reciprocal_metric_tensor 218s Found explicit loop category alias: c for cell 218s Target id: _atom_sites_cartn_transform.mat_21 218s Target id: _refln.intensity_calc 218s Target id: _cell.reciprocal_angle_gamma 218s Found explicit loop category alias: c for cell 218s Target id: _refln.phase_calc 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: _exptl_crystal.colour 218s Target id: _diffrn_standard_refln.hkl 218s Found explicit loop category alias: d for diffrn_standard_refln 218s Target id: _refine_ls.r_factor_all 218s Target id: _atom_sites_fract_transform.matrix 218s Found explicit loop category alias: a for atom_sites_fract_transform 218s Target id: _atom_type.radius_contact 218s Target id: _space_group_symop.id 218s Target id: _refln.b_calc 218s Target id: _refine_diff.density_rms 218s Target id: _cell.orthogonal_matrix 218s Found explicit loop category alias: c for cell 218s Target id: _cell.vector_c 218s Target id: _diffrn_reflns_transf_matrix.tij 218s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 218s Target id: _atom_site.cartn_xyz 218s Found explicit loop category alias: a for atom_site 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: _diffrn_reflns.limit_max 218s Found explicit loop category alias: t for diffrn_reflns 218s Target id: _refln.b_meas 218s Target id: _cell.convert_uij_to_betaij 218s Found explicit loop category alias: c for cell 218s Target id: _cell.vector_a 218s Target id: _atom_site_aniso.type_symbol 218s Target id: _atom_type_scat.cromer_mann_coeffs 218s Found explicit loop category alias: t for atom_type_scat 218s Target id: geom_contact 218s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 218s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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_sites_cartn_transform.mat_32 218s Target id: _atom_site.type_symbol 218s Target id: _refln.a_meas 218s Target id: _cell.atomic_mass 218s Target id: _refln.f_meas_su 218s Target id: _cell.convert_uiso_to_uij 218s Found explicit loop category alias: c for cell 218s Target id: _cell.reciprocal_angle_beta 218s Found explicit loop category alias: c for cell 218s Target id: _atom_site.fract_xyz 218s Found explicit loop category alias: a for atom_site 218s Target id: _atom_site.site_symmetry_multiplicity 218s Found explicit loop category alias: a for atom_site 218s Target id: _atom_type.key 218s Target id: _space_group_symop.t 218s Target id: _space_group.crystal_system 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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: _atom_site_aniso.matrix_u 218s Found explicit loop category alias: a for atom_site_aniso 218s Target id: _cell.reciprocal_length_a 218s Target id: _refln.f_squared_calc 218s Target id: _space_group_symop.r 218s Target id: _cell.reciprocal_length_b 218s Target id: _refln.a_calc 218s Target id: _atom_type_scat.dispersion 218s Found explicit loop category alias: s for atom_type_scat 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.vector_b 218s Target id: geom_torsion 218s Syntax error at position 1410, line 76427 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 218s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 218s r = errorfunc(token) 218s ^^^^^^^^^^^^^^^^ 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: _atom_sites_cartn_transform.mat_33 218s Target id: _cell.reciprocal_length_c 218s Target id: _atom_sites_cartn_transform.mat_23 218s Target id: _diffrn_orient_refln.hkl 218s Found explicit loop category alias: a for diffrn_orient_refln 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_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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 %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_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: _refln.f_squared_meas 218s Target id: _atom_sites_cartn_transform.mat_12 218s Target id: _cell_measurement_refln.hkl 218s Found explicit loop category alias: c for cell_measurement_refln 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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: _refln.f_meas 218s Target id: _cell.reciprocal_angle_alpha 218s Found explicit loop category alias: c for cell 218s Target id: _refln.f_squared_meas_su 218s Target id: _space_group_symop.seitz_matrix 218s Target id: _exptl_crystal.f_000 218s Target id: _refln.form_factor_table 218s Found explicit loop category alias: r for refln 218s Target id: _model_site.adp_eigen_system 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_sites_cartn_transform.mat_31 218s Target id: _cell.reciprocal_vector_a 218s Found explicit loop category alias: c for cell 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 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 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 Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 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 Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 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 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 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 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 '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 _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 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)'] 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)'].s 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 Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 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 Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 220s CIF_CORE3.0.06 is a DDLm dictionary 220s Import mode All applied to following frames 220s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 220s TEMPL_ATTR1.4.08 is a DDLm dictionary 220s Import mode All applied to following frames 220s [] 220s Loopable cats:[] 220s Expansion list:{} 220s Expansion cat/obj values: {} 220s Keys for categories{} 220s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 220s COM_VAL1.4.05 is a DDLm dictionary 220s Import mode All applied to following frames 220s [] 220s Loopable cats:[] 220s Expansion list:{} 220s Expansion cat/obj values: {} 220s Keys for categories{} 220s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 220s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 220s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 220s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 221s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 221s Doing full dictionary initialisation 221s Target id: _reflns_shell.d_res_limits 221s Found explicit loop category alias: s for reflns_shell 221s Target id: _cell.reciprocal_vector_b 221s Found explicit loop category alias: c for cell 221s Target id: _refine_diff.density_min 221s Target id: _geom_angle.value 221s Found explicit loop category alias: a for geom_angle 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _refine_ls.f_calc_precision 221s Target id: _space_group.multiplicity 221s Target id: _atom_sites_cartn_transform.matrix 221s Target id: _cell.volume 221s Found explicit loop category alias: c for cell 221s Target id: _atom_site.tensor_beta 221s Found explicit loop category alias: a for atom_site 221s Target id: _reflns.limit_min 221s Found explicit loop category alias: t for reflns 221s Target id: _atom_type_scat.dispersion_real 221s Found explicit loop category alias: q for atom_type_scat 221s Target id: _atom_type_scat.hi_ang_fox_coeffs 221s Found explicit loop category alias: t for atom_type_scat 221s Target id: _model_site.radius_bond 221s Found explicit loop category alias: m for model_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_type 221s Target id: _model_site.fract_xyz 221s Found explicit loop category alias: m for model_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _exptl_crystal_face.hkl 221s Found explicit loop category alias: f for exptl_crystal_face 221s Target id: _atom_sites_cartn_transform.vector 221s Target id: _cell.reciprocal_vector_c 221s Found explicit loop category alias: c for cell 221s Target id: _refln.f_calc 221s Target id: _cell.metric_tensor 221s Found explicit loop category alias: c for cell 221s Target id: _atom_sites_cartn_transform.mat_13 221s Target id: _display_colour.rgb 221s Found explicit loop category alias: c for display_colour 221s Target id: _diffrn_refln.hkl 221s Found explicit loop category alias: a for diffrn_refln 221s Target id: _geom_hbond.distance_da 221s Found explicit loop category alias: g for geom_hbond 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _diffrn_orient_matrix.ubij 221s Found explicit loop category alias: o for diffrn_orient_matrix 221s Target id: _atom_sites_fract_transform.vector 221s Found explicit loop category alias: t for atom_sites_fract_transform 221s Target id: _model_site.adp_matrix_beta 221s Found explicit loop category alias: m for model_site 221s Set sub_subject to atom_site 221s Set sub_subject to space_group_symop 221s Target id: _atom_type.number_in_cell 221s Found explicit loop category alias: t for atom_type 221s Target id: _refine_diff.density_max 221s Target id: _model_site.type_symbol 221s Target id: _refln.d_spacing 221s Target id: _exptl_crystal.density_diffrn 221s Target id: _atom_sites_cartn_transform.mat_11 221s Target id: _geom_bond.distance 221s Found explicit loop category alias: b for geom_bond 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _cell.reciprocal_orthogonal_matrix 221s Target id: _space_group_symop.rt 221s Target id: _reflns.limit_max 221s Found explicit loop category alias: t for reflns 221s Target id: _atom_type_scat.dispersion_imag 221s Found explicit loop category alias: q for atom_type_scat 221s Target id: _cell.reciprocal_metric_tensor 221s Found explicit loop category alias: c for cell 221s Target id: _atom_sites_cartn_transform.mat_21 221s Target id: _refln.intensity_calc 221s Target id: _cell.reciprocal_angle_gamma 221s Found explicit loop category alias: c for cell 221s Target id: _refln.phase_calc 221s Target id: _refln.f_complex 221s Found explicit loop category alias: r for refln 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_type_scat 221s Target id: _exptl_crystal.colour 221s Target id: _diffrn_standard_refln.hkl 221s Found explicit loop category alias: d for diffrn_standard_refln 221s Target id: _refine_ls.r_factor_all 221s Target id: _atom_sites_fract_transform.matrix 221s Found explicit loop category alias: a for atom_sites_fract_transform 221s Target id: _atom_type.radius_contact 221s Target id: _space_group_symop.id 221s Target id: _refln.b_calc 221s Target id: _refine_diff.density_rms 221s Target id: _cell.orthogonal_matrix 221s Found explicit loop category alias: c for cell 221s Target id: _cell.vector_c 221s Target id: _diffrn_reflns_transf_matrix.tij 221s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 221s Target id: _atom_site.cartn_xyz 221s Found explicit loop category alias: a for atom_site 221s Target id: _geom_hbond.distance_dh 221s Found explicit loop category alias: g for geom_hbond 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _diffrn_reflns.limit_max 221s Found explicit loop category alias: t for diffrn_reflns 221s Target id: _refln.b_meas 221s Target id: _cell.convert_uij_to_betaij 221s Found explicit loop category alias: c for cell 221s Target id: _cell.vector_a 221s Target id: _atom_site_aniso.type_symbol 221s Target id: _atom_type_scat.cromer_mann_coeffs 221s Found explicit loop category alias: t for atom_type_scat 221s Target id: geom_contact 221s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 221s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range1 = range(len(ciffile[__pycitems[0]])) 221s for __pi1 in __loop_range1: 221s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 221s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 221s 221s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range2 = range(len(ciffile[__pycitems[0]])) 221s for __pi2 in __loop_range2: 221s if ciffile["_model_site.symop"][__pi2]!='1_555': 221s continue 221s 221s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 221s 221s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 221s 221s label = ciffile["_model_site.label"][__pi2] 221s 221s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_space_group_symop.id'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range3 = range(len(ciffile[__pycitems[0]])) 221s for ns in __loop_range3: 221s 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]) 221s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 221s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 221s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 221s tran = list( StarList([i,j,k])) 221s bxyz = drel_runtime.drel_add(axyz,tran) 221s 221s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 221s 221s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 221s 221s if dradc: 221s continue 221s 221s 221s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 221s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 221s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 221s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 221s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 221s 221s 221s 221s 221s 221s 221s 221s 221s 221s 221s 221s 221s Target id: _atom_sites_cartn_transform.mat_32 221s Target id: _atom_site.type_symbol 221s Target id: _refln.a_meas 221s Target id: _cell.atomic_mass 221s Target id: _refln.f_meas_su 221s Target id: _cell.convert_uiso_to_uij 221s Found explicit loop category alias: c for cell 221s Target id: _cell.reciprocal_angle_beta 221s Found explicit loop category alias: c for cell 221s Target id: _atom_site.fract_xyz 221s Found explicit loop category alias: a for atom_site 221s Target id: _atom_site.site_symmetry_multiplicity 221s Found explicit loop category alias: a for atom_site 221s Target id: _atom_type.key 221s Target id: _space_group_symop.t 221s Target id: _space_group.crystal_system 221s Target id: geom_bond 221s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 221s dmin = ciffile['_geom.bond_distance_min'] 221s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range1 = range(len(ciffile[__pycitems[0]])) 221s for i in __loop_range1: 221s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 221s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range2 = range(len(ciffile[__pycitems[0]])) 221s for j in __loop_range2: 221s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 221s continue 221s 221s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 221s 221s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 221s continue 221s 221s 221s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 221s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 221s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 221s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 221s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 221s 221s 221s 221s 221s 221s 221s Target id: _atom_site_aniso.matrix_u 221s Found explicit loop category alias: a for atom_site_aniso 221s Target id: _cell.reciprocal_length_a 221s Target id: _refln.f_squared_calc 221s Target id: _space_group_symop.r 221s Target id: _cell.reciprocal_length_b 221s Target id: _refln.a_calc 221s Target id: _atom_type_scat.dispersion 221s Found explicit loop category alias: s for atom_type_scat 221s Target id: _geom_contact.distance 221s Found explicit loop category alias: c for geom_contact 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _cell.vector_b 221s Target id: geom_torsion 221s Syntax error at position 1410, line 82481 token =, value = 221s Surrounding text: .atom_site_label_1 = m1.label 221s .atom_site_label_2 *= m2.label 221s .atom_site_label_3 = m3.label 221s 221s Syntax error in method for geom_torsion; leaving as is 221s ("", 'SyntaxError()') 221s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 221s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 221s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 221s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 221s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 221s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 221s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 221s tok = call_errorfunc(self.errorfunc, errtoken, self) 221s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 221s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 221s r = errorfunc(token) 221s ^^^^^^^^^^^^^^^^ 221s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 221s raise SyntaxError 221s None 221s Target id: _atom_sites_cartn_transform.mat_33 221s Target id: _cell.reciprocal_length_c 221s Target id: _atom_sites_cartn_transform.mat_23 221s Target id: _diffrn_orient_refln.hkl 221s Found explicit loop category alias: a for diffrn_orient_refln 221s Target id: model_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_type 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_type 221s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 221s atomlist = list() 221s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_atom_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range1 = range(len(ciffile[__pycitems[0]])) 221s for __pi1 in __loop_range1: 221s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 221s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 221s 221s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 221s 221s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 221s 221s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 221s 221s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 221s 221s 221s molelist = list() 221s dmin = ciffile['_geom.bond_distance_min'] 221s m = 0 221s n = 0 221s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 221s if m1!=0: 221s continue 221s 221s m = drel_runtime.aug_add(m,1) 221s 221s n = drel_runtime.aug_add(n,1) 221s 221s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 221s 221s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 221s 221s while True: 221s connect = "no" 221s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 221s if m2!=m: 221s continue 221s 221s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 221s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 221s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_space_group_symop.id'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range2 = range(len(ciffile[__pycitems[0]])) 221s for ns in __loop_range2: 221s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 221s bxyz,tran = Closest( axyz,a2,ciffile) 221s 221s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 221s 221s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 221s 221s if d>dmin and d %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_atom_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range1 = range(len(ciffile[__pycitems[0]])) 221s for __pi1 in __loop_range1: 221s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 221s if type not in typelist: 221s typelist = drel_runtime.aug_append(typelist,type) 221s 221s 221s 221s for type in copy(typelist): 221s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 221s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 221s 221s 221s 221s Target id: _geom_hbond.angle_dha 221s Found explicit loop category alias: a for geom_hbond 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _refln.f_squared_meas 221s Target id: _atom_sites_cartn_transform.mat_12 221s Target id: _cell_measurement_refln.hkl 221s Found explicit loop category alias: c for cell_measurement_refln 221s Target id: geom_angle 221s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 221s dmin = ciffile['_geom.bond_distance_min'] 221s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range1 = range(len(ciffile[__pycitems[0]])) 221s for i in __loop_range1: 221s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 221s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range2 = range(len(ciffile[__pycitems[0]])) 221s for j in __loop_range2: 221s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 221s continue 221s 221s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 221s 221s d1 = numpy.linalg.norm( v1) 221s 221s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 221s continue 221s 221s 221s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 221s 221s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range3 = range(len(ciffile[__pycitems[0]])) 221s __loop_range3 = [a for a in __loop_range3 if a > j] 221s for k in __loop_range3: 221s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 221s continue 221s 221s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 221s 221s d2 = numpy.linalg.norm( v2) 221s 221s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 221s continue 221s 221s 221s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 221s 221s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 221s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 221s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 221s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 221s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 221s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 221s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 221s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 221s 221s 221s 221s 221s 221s 221s 221s 221s Target id: _refln.f_meas 221s Target id: _cell.reciprocal_angle_alpha 221s Found explicit loop category alias: c for cell 221s Target id: _refln.f_squared_meas_su 221s Target id: _space_group_symop.seitz_matrix 221s Target id: _exptl_crystal.f_000 221s Target id: _refln.form_factor_table 221s Found explicit loop category alias: r for refln 221s Target id: _model_site.adp_eigen_system 221s Target id: _model_site.radius_contact 221s Found explicit loop category alias: m for model_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_type 221s Target id: _atom_sites_cartn_transform.mat_31 221s Target id: _cell.reciprocal_vector_a 221s Found explicit loop category alias: c for cell 221s Target id: _geom_hbond.distance_ha 221s Found explicit loop category alias: g for geom_hbond 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s 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 }"] 221s 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 }'] 221s 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 }"] 221s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 221s 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 }'] 221s 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 }"] 221s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 221s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 221s def SymKey (s,ciffile): 221s if s=='.': 221s n = 1 221s 221s else: 221s n = int( s[0]) 221s 221s SymKey = n 221s 221s 221s return SymKey 221s 221s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 221s def SeitzFromJones (j,ciffile): 221s joneschrs = "123456xyz/,+- " 221s 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') 221s 221s axis = 0 221s 221s sign = 1 221s 221s inum = 0 221s 221s for i in range(0,numpy.subtract(len( j),1)+1,1): 221s c = j[i] 221s if c not in joneschrs: 221s print( 'illegal char in symmetry xyz') 221s 221s 221s if c==' ': 221s continue 221s 221s 221s if c==',': 221s axis = drel_runtime.aug_add(axis,1) 221s inum = 0 221s 221s sign = 1 221s 221s 221s elif c=='+': 221s sign = drel_runtime.drel_dot(+1,1) 221s 221s elif c=='-': 221s sign = drel_runtime.drel_dot(-1,1) 221s 221s elif c=='x': 221s s[axis,0] = sign 221s 221s elif c=='y': 221s s[axis,1] = sign 221s 221s elif c=='z': 221s s[axis,2] = sign 221s 221s else: 221s if inum==0: 221s m = int( c) 221s 221s if inum==1 and c!='/': 221s print( 'illegal num in symmetry xyz') 221s 221s 221s if inum==2: 221s n = int( c) 221s if n==5: 221s print( 'illegal translation in symmetry xyz') 221s 221s 221s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 221s 221s sign = 1 221s 221s 221s 221s inum = drel_runtime.aug_add(inum,1) 221s 221s 221s 221s 221s 221s SeitzFromJones = s 221s 221s 221s return SeitzFromJones 221s 221s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 221s def Symop (n,t,ciffile): 221s d = drel_runtime.drel_add(t,5) 221s 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])) 221s 221s 221s return Symop 221s 221s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 221s def AtomType (s,ciffile): 221s m = len( s) 221s n = 1 221s 221s if m>1 and s[1] not in '0123456789': 221s n = 2 221s 221s 221s if m>2 and s[2] in '+-': 221s n = 3 221s 221s 221s if m>3 and s[3] in '+-': 221s n = 4 221s 221s 221s AtomType = s[0:n] 221s 221s 221s return AtomType 221s 221s Set sub_subject to space_group_symop 221s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 221s def SymEquiv (c,x,ciffile): 221s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 221s 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)) 221s 221s 221s return SymEquiv 221s 221s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 221s def SymLat (s,ciffile): 221s if s[0]==' ': 221s v = StarList([5,5,5]) 221s 221s else: 221s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 221s 221s SymLat = numpy.subtract(v,5) 221s 221s 221s return SymLat 221s 221s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 221s def Closest (v,w,ciffile): 221s d = numpy.subtract(v,w) 221s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 221s 221s Closest = list( [drel_runtime.drel_add(v,t),t]) 221s 221s 221s return Closest 221s 221s All recursive calls will set allow_defaults to False 221s Recursion watch: call stack: ['_atom_type.radius_bond'] 221s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 221s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 223s All recursive calls will set allow_defaults to True. 223s Recursion watch: call stack: ['_atom_type.radius_bond'] 223s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 223s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 223s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 223s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.symbol'] 223s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 223s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 223s Turning [0.74, 0.77, 0.37] into string 223s 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']} 223s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 223s CIF_CORE3.0.06 is a DDLm dictionary 223s Import mode All applied to following frames 223s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 223s TEMPL_ATTR1.4.08 is a DDLm dictionary 223s Import mode All applied to following frames 223s [] 223s Loopable cats:[] 223s Expansion list:{} 224s Expansion cat/obj values: {} 224s Keys for categories{} 224s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 224s COM_VAL1.4.05 is a DDLm dictionary 224s Import mode All applied to following frames 224s [] 224s Loopable cats:[] 224s Expansion list:{} 224s Expansion cat/obj values: {} 224s Keys for categories{} 224s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 224s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 224s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 224s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 224s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 224s Doing full dictionary initialisation 224s Target id: _reflns_shell.d_res_limits 224s Found explicit loop category alias: s for reflns_shell 224s Target id: _cell.reciprocal_vector_b 224s Found explicit loop category alias: c for cell 224s Target id: _refine_diff.density_min 224s Target id: _geom_angle.value 224s Found explicit loop category alias: a for geom_angle 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_site 224s Target id: _refine_ls.f_calc_precision 224s Target id: _space_group.multiplicity 224s Target id: _atom_sites_cartn_transform.matrix 224s Target id: _cell.volume 224s Found explicit loop category alias: c for cell 224s Target id: _atom_site.tensor_beta 224s Found explicit loop category alias: a for atom_site 224s Target id: _reflns.limit_min 224s Found explicit loop category alias: t for reflns 224s Target id: _atom_type_scat.dispersion_real 224s Found explicit loop category alias: q for atom_type_scat 224s Target id: _atom_type_scat.hi_ang_fox_coeffs 224s Found explicit loop category alias: t for atom_type_scat 224s Target id: _model_site.radius_bond 224s Found explicit loop category alias: m for model_site 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_type 224s Target id: _model_site.fract_xyz 224s Found explicit loop category alias: m for model_site 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_site 224s Target id: _exptl_crystal_face.hkl 224s Found explicit loop category alias: f for exptl_crystal_face 224s Target id: _atom_sites_cartn_transform.vector 224s Target id: _cell.reciprocal_vector_c 224s Found explicit loop category alias: c for cell 224s Target id: _refln.f_calc 224s Target id: _cell.metric_tensor 224s Found explicit loop category alias: c for cell 224s Target id: _atom_sites_cartn_transform.mat_13 224s Target id: _display_colour.rgb 224s Found explicit loop category alias: c for display_colour 224s Target id: _diffrn_refln.hkl 224s Found explicit loop category alias: a for diffrn_refln 224s Target id: _geom_hbond.distance_da 224s Found explicit loop category alias: g for geom_hbond 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_site 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_site 224s Target id: _diffrn_orient_matrix.ubij 224s Found explicit loop category alias: o for diffrn_orient_matrix 224s Target id: _atom_sites_fract_transform.vector 224s Found explicit loop category alias: t for atom_sites_fract_transform 224s Target id: _model_site.adp_matrix_beta 224s Found explicit loop category alias: m for model_site 224s Set sub_subject to atom_site 224s Set sub_subject to space_group_symop 224s Target id: _atom_type.number_in_cell 224s Found explicit loop category alias: t for atom_type 224s Target id: _refine_diff.density_max 224s Target id: _model_site.type_symbol 224s Target id: _refln.d_spacing 224s Target id: _exptl_crystal.density_diffrn 224s Target id: _atom_sites_cartn_transform.mat_11 224s Target id: _geom_bond.distance 224s Found explicit loop category alias: b for geom_bond 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_site 224s Target id: _cell.reciprocal_orthogonal_matrix 224s Target id: _space_group_symop.rt 224s Target id: _reflns.limit_max 224s Found explicit loop category alias: t for reflns 224s Target id: _atom_type_scat.dispersion_imag 224s Found explicit loop category alias: q for atom_type_scat 224s Target id: _cell.reciprocal_metric_tensor 224s Found explicit loop category alias: c for cell 224s Target id: _atom_sites_cartn_transform.mat_21 224s Target id: _refln.intensity_calc 224s Target id: _cell.reciprocal_angle_gamma 224s Found explicit loop category alias: c for cell 224s Target id: _refln.phase_calc 224s Target id: _refln.f_complex 224s Found explicit loop category alias: r for refln 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_type_scat 224s Target id: _exptl_crystal.colour 224s Target id: _diffrn_standard_refln.hkl 224s Found explicit loop category alias: d for diffrn_standard_refln 224s Target id: _refine_ls.r_factor_all 224s Target id: _atom_sites_fract_transform.matrix 224s Found explicit loop category alias: a for atom_sites_fract_transform 224s Target id: _atom_type.radius_contact 224s Target id: _space_group_symop.id 224s Target id: _refln.b_calc 224s Target id: _refine_diff.density_rms 224s Target id: _cell.orthogonal_matrix 224s Found explicit loop category alias: c for cell 224s Target id: _cell.vector_c 224s Target id: _diffrn_reflns_transf_matrix.tij 224s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 224s Target id: _atom_site.cartn_xyz 224s Found explicit loop category alias: a for atom_site 224s Target id: _geom_hbond.distance_dh 224s Found explicit loop category alias: g for geom_hbond 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_site 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_site 224s Target id: _diffrn_reflns.limit_max 224s Found explicit loop category alias: t for diffrn_reflns 224s Target id: _refln.b_meas 224s Target id: _cell.convert_uij_to_betaij 224s Found explicit loop category alias: c for cell 224s Target id: _cell.vector_a 224s Target id: _atom_site_aniso.type_symbol 224s Target id: _atom_type_scat.cromer_mann_coeffs 224s Found explicit loop category alias: t for atom_type_scat 224s Target id: geom_contact 224s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 224s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 224s print('names in cat = %s' % repr(__pyallitems)) 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('names in cat -> %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_model_site.label'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range1 = range(len(ciffile[__pycitems[0]])) 224s for __pi1 in __loop_range1: 224s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 224s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 224s 224s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 224s print('names in cat = %s' % repr(__pyallitems)) 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('names in cat -> %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_model_site.label'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range2 = range(len(ciffile[__pycitems[0]])) 224s for __pi2 in __loop_range2: 224s if ciffile["_model_site.symop"][__pi2]!='1_555': 224s continue 224s 224s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 224s 224s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 224s 224s label = ciffile["_model_site.label"][__pi2] 224s 224s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 224s print('names in cat = %s' % repr(__pyallitems)) 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('names in cat -> %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_space_group_symop.id'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range3 = range(len(ciffile[__pycitems[0]])) 224s for ns in __loop_range3: 224s 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]) 224s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 224s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 224s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 224s tran = list( StarList([i,j,k])) 224s bxyz = drel_runtime.drel_add(axyz,tran) 224s 224s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 224s 224s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 224s 224s if dradc: 224s continue 224s 224s 224s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 224s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 224s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 224s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 224s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 224s 224s 224s 224s 224s 224s 224s 224s 224s 224s 224s 224s 224s Target id: _atom_sites_cartn_transform.mat_32 224s Target id: _atom_site.type_symbol 224s Target id: _refln.a_meas 224s Target id: _cell.atomic_mass 224s Target id: _refln.f_meas_su 224s Target id: _cell.convert_uiso_to_uij 224s Found explicit loop category alias: c for cell 224s Target id: _cell.reciprocal_angle_beta 224s Found explicit loop category alias: c for cell 224s Target id: _atom_site.fract_xyz 224s Found explicit loop category alias: a for atom_site 224s Target id: _atom_site.site_symmetry_multiplicity 224s Found explicit loop category alias: a for atom_site 224s Target id: _atom_type.key 224s Target id: _space_group_symop.t 224s Target id: _space_group.crystal_system 224s Target id: geom_bond 224s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 224s dmin = ciffile['_geom.bond_distance_min'] 224s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 224s print('names in cat = %s' % repr(__pyallitems)) 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('names in cat -> %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_model_site.label'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range1 = range(len(ciffile[__pycitems[0]])) 224s for i in __loop_range1: 224s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 224s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 224s print('names in cat = %s' % repr(__pyallitems)) 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('names in cat -> %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_model_site.label'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range2 = range(len(ciffile[__pycitems[0]])) 224s for j in __loop_range2: 224s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 224s continue 224s 224s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 224s 224s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 224s continue 224s 224s 224s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 224s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 224s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 224s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 224s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 224s 224s 224s 224s 224s 224s 224s Target id: _atom_site_aniso.matrix_u 224s Found explicit loop category alias: a for atom_site_aniso 224s Target id: _cell.reciprocal_length_a 224s Target id: _refln.f_squared_calc 224s Target id: _space_group_symop.r 224s Target id: _cell.reciprocal_length_b 224s Target id: _refln.a_calc 224s Target id: _atom_type_scat.dispersion 224s Found explicit loop category alias: s for atom_type_scat 224s Target id: _geom_contact.distance 224s Found explicit loop category alias: c for geom_contact 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_site 224s Target id: _cell.vector_b 224s Target id: geom_torsion 224s Syntax error at position 1410, line 88535 token =, value = 224s Surrounding text: .atom_site_label_1 = m1.label 224s .atom_site_label_2 *= m2.label 224s .atom_site_label_3 = m3.label 224s 224s Syntax error in method for geom_torsion; leaving as is 224s ("", 'SyntaxError()') 224s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 224s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 224s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 224s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 224s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 224s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 224s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 224s tok = call_errorfunc(self.errorfunc, errtoken, self) 224s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 224s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 224s r = errorfunc(token) 224s ^^^^^^^^^^^^^^^^ 224s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 224s raise SyntaxError 224s None 224s Target id: _atom_sites_cartn_transform.mat_33 224s Target id: _cell.reciprocal_length_c 224s Target id: _atom_sites_cartn_transform.mat_23 224s Target id: _diffrn_orient_refln.hkl 224s Found explicit loop category alias: a for diffrn_orient_refln 224s Target id: model_site 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_type 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_type 224s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 224s atomlist = list() 224s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 224s print('names in cat = %s' % repr(__pyallitems)) 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('names in cat -> %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_atom_site.label'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range1 = range(len(ciffile[__pycitems[0]])) 224s for __pi1 in __loop_range1: 224s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 224s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 224s 224s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 224s 224s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 224s 224s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 224s 224s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 224s 224s 224s molelist = list() 224s dmin = ciffile['_geom.bond_distance_min'] 224s m = 0 224s n = 0 224s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 224s if m1!=0: 224s continue 224s 224s m = drel_runtime.aug_add(m,1) 224s 224s n = drel_runtime.aug_add(n,1) 224s 224s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 224s 224s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 224s 224s while True: 224s connect = "no" 224s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 224s if m2!=m: 224s continue 224s 224s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 224s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 224s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 224s print('names in cat = %s' % repr(__pyallitems)) 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('names in cat -> %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_space_group_symop.id'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range2 = range(len(ciffile[__pycitems[0]])) 224s for ns in __loop_range2: 224s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 224s bxyz,tran = Closest( axyz,a2,ciffile) 224s 224s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 224s 224s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 224s 224s if d>dmin and d %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_atom_site.label'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range1 = range(len(ciffile[__pycitems[0]])) 224s for __pi1 in __loop_range1: 224s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 224s if type not in typelist: 224s typelist = drel_runtime.aug_append(typelist,type) 224s 224s 224s 224s for type in copy(typelist): 224s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 224s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 224s 224s 224s 224s Target id: _geom_hbond.angle_dha 224s Found explicit loop category alias: a for geom_hbond 224s Found category used as item tag: subscribing 224s Set sub_subject to atom_site 224s Target id: _refln.f_squared_meas 224s Target id: _atom_sites_cartn_transform.mat_12 224s Target id: _cell_measurement_refln.hkl 224s Found explicit loop category alias: c for cell_measurement_refln 224s Target id: geom_angle 224s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 224s dmin = ciffile['_geom.bond_distance_min'] 224s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 224s print('names in cat = %s' % repr(__pyallitems)) 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('names in cat -> %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_model_site.label'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range1 = range(len(ciffile[__pycitems[0]])) 224s for i in __loop_range1: 224s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 224s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 224s print('names in cat = %s' % repr(__pyallitems)) 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('names in cat -> %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_model_site.label'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range2 = range(len(ciffile[__pycitems[0]])) 224s for j in __loop_range2: 224s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 224s continue 224s 224s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 224s 224s d1 = numpy.linalg.norm( v1) 224s 224s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 224s continue 224s 224s 224s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 224s 224s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 224s print('names in cat = %s' % repr(__pyallitems)) 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('names in cat -> %s' % repr(__pycitems)) 224s if len(__pycitems)==0: 224s __pydummy = ciffile['_model_site.label'] 224s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 224s print('After category creation, names in cat ->' + repr(__pycitems)) 224s 224s __loop_range3 = range(len(ciffile[__pycitems[0]])) 224s __loop_range3 = [a for a in __loop_range3 if a > j] 224s for k in __loop_range3: 224s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 224s continue 224s 224s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 224s 224s d2 = numpy.linalg.norm( v2) 224s 224s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 224s continue 224s 224s 224s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 224s 224s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 224s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 224s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 224s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 224s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 224s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 224s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 224s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 224s 224s 224s 224s 224s 224s 224s 226s . 226s Target id: _refln.f_meas 226s Target id: _cell.reciprocal_angle_alpha 226s Found explicit loop category alias: c for cell 226s Target id: _refln.f_squared_meas_su 226s Target id: _space_group_symop.seitz_matrix 226s Target id: _exptl_crystal.f_000 226s Target id: _refln.form_factor_table 226s Found explicit loop category alias: r for refln 226s Target id: _model_site.adp_eigen_system 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_sites_cartn_transform.mat_31 226s Target id: _cell.reciprocal_vector_a 226s Found explicit loop category alias: c for cell 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 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 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 Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 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 Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 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 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 226s 226s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 226s def Symop (n,t,ciffile): 226s d = drel_runtime.drel_add(t,5) 226s 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])) 226s 226s 226s return Symop 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 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 '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 CIF_CORE3.0.06 is a DDLm dictionary 226s Import mode All applied to following frames 227s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 227s TEMPL_ATTR1.4.08 is a DDLm dictionary 227s Import mode All applied to following frames 227s [] 227s Loopable cats:[] 227s Expansion list:{} 227s Expansion cat/obj values: {} 227s Keys for categories{} 227s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 227s COM_VAL1.4.05 is a DDLm dictionary 227s Import mode All applied to following frames 227s [] 227s Loopable cats:[] 227s Expansion list:{} 227s Expansion cat/obj values: {} 227s Keys for categories{} 227s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 227s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 227s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 227s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 227s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 227s Doing full dictionary initialisation 227s Target id: _reflns_shell.d_res_limits 227s Found explicit loop category alias: s for reflns_shell 227s Target id: _cell.reciprocal_vector_b 227s Found explicit loop category alias: c for cell 227s Target id: _refine_diff.density_min 227s Target id: _geom_angle.value 227s Found explicit loop category alias: a for geom_angle 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_site 227s Target id: _refine_ls.f_calc_precision 227s Target id: _space_group.multiplicity 227s Target id: _atom_sites_cartn_transform.matrix 227s Target id: _cell.volume 227s Found explicit loop category alias: c for cell 227s Target id: _atom_site.tensor_beta 227s Found explicit loop category alias: a for atom_site 227s Target id: _reflns.limit_min 227s Found explicit loop category alias: t for reflns 227s Target id: _atom_type_scat.dispersion_real 227s Found explicit loop category alias: q for atom_type_scat 227s Target id: _atom_type_scat.hi_ang_fox_coeffs 227s Found explicit loop category alias: t for atom_type_scat 227s Target id: _model_site.radius_bond 227s Found explicit loop category alias: m for model_site 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_type 227s Target id: _model_site.fract_xyz 227s Found explicit loop category alias: m for model_site 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_site 227s Target id: _exptl_crystal_face.hkl 227s Found explicit loop category alias: f for exptl_crystal_face 227s Target id: _atom_sites_cartn_transform.vector 227s Target id: _cell.reciprocal_vector_c 227s Found explicit loop category alias: c for cell 227s Target id: _refln.f_calc 227s Target id: _cell.metric_tensor 227s Found explicit loop category alias: c for cell 227s Target id: _atom_sites_cartn_transform.mat_13 227s Target id: _display_colour.rgb 227s Found explicit loop category alias: c for display_colour 227s Target id: _diffrn_refln.hkl 227s Found explicit loop category alias: a for diffrn_refln 227s Target id: _geom_hbond.distance_da 227s Found explicit loop category alias: g for geom_hbond 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_site 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_site 227s Target id: _diffrn_orient_matrix.ubij 227s Found explicit loop category alias: o for diffrn_orient_matrix 227s Target id: _atom_sites_fract_transform.vector 227s Found explicit loop category alias: t for atom_sites_fract_transform 227s Target id: _model_site.adp_matrix_beta 227s Found explicit loop category alias: m for model_site 227s Set sub_subject to atom_site 227s Set sub_subject to space_group_symop 227s Target id: _atom_type.number_in_cell 227s Found explicit loop category alias: t for atom_type 227s Target id: _refine_diff.density_max 227s Target id: _model_site.type_symbol 227s Target id: _refln.d_spacing 227s Target id: _exptl_crystal.density_diffrn 227s Target id: _atom_sites_cartn_transform.mat_11 227s Target id: _geom_bond.distance 227s Found explicit loop category alias: b for geom_bond 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_site 227s Target id: _cell.reciprocal_orthogonal_matrix 227s Target id: _space_group_symop.rt 227s Target id: _reflns.limit_max 227s Found explicit loop category alias: t for reflns 227s Target id: _atom_type_scat.dispersion_imag 227s Found explicit loop category alias: q for atom_type_scat 227s Target id: _cell.reciprocal_metric_tensor 227s Found explicit loop category alias: c for cell 227s Target id: _atom_sites_cartn_transform.mat_21 227s Target id: _refln.intensity_calc 227s Target id: _cell.reciprocal_angle_gamma 227s Found explicit loop category alias: c for cell 227s Target id: _refln.phase_calc 227s Target id: _refln.f_complex 227s Found explicit loop category alias: r for refln 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_type_scat 227s Target id: _exptl_crystal.colour 227s Target id: _diffrn_standard_refln.hkl 227s Found explicit loop category alias: d for diffrn_standard_refln 227s Target id: _refine_ls.r_factor_all 227s Target id: _atom_sites_fract_transform.matrix 227s Found explicit loop category alias: a for atom_sites_fract_transform 227s Target id: _atom_type.radius_contact 227s Target id: _space_group_symop.id 227s Target id: _refln.b_calc 227s Target id: _refine_diff.density_rms 227s Target id: _cell.orthogonal_matrix 227s Found explicit loop category alias: c for cell 227s Target id: _cell.vector_c 227s Target id: _diffrn_reflns_transf_matrix.tij 227s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 227s Target id: _atom_site.cartn_xyz 227s Found explicit loop category alias: a for atom_site 227s Target id: _geom_hbond.distance_dh 227s Found explicit loop category alias: g for geom_hbond 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_site 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_site 227s Target id: _diffrn_reflns.limit_max 227s Found explicit loop category alias: t for diffrn_reflns 227s Target id: _refln.b_meas 227s Target id: _cell.convert_uij_to_betaij 227s Found explicit loop category alias: c for cell 227s Target id: _cell.vector_a 227s Target id: _atom_site_aniso.type_symbol 227s Target id: _atom_type_scat.cromer_mann_coeffs 227s Found explicit loop category alias: t for atom_type_scat 227s Target id: geom_contact 227s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 227s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 227s print('names in cat = %s' % repr(__pyallitems)) 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('names in cat -> %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_model_site.label'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range1 = range(len(ciffile[__pycitems[0]])) 227s for __pi1 in __loop_range1: 227s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 227s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 227s 227s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 227s print('names in cat = %s' % repr(__pyallitems)) 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('names in cat -> %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_model_site.label'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range2 = range(len(ciffile[__pycitems[0]])) 227s for __pi2 in __loop_range2: 227s if ciffile["_model_site.symop"][__pi2]!='1_555': 227s continue 227s 227s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 227s 227s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 227s 227s label = ciffile["_model_site.label"][__pi2] 227s 227s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 227s print('names in cat = %s' % repr(__pyallitems)) 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('names in cat -> %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_space_group_symop.id'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range3 = range(len(ciffile[__pycitems[0]])) 227s for ns in __loop_range3: 227s 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]) 227s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 227s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 227s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 227s tran = list( StarList([i,j,k])) 227s bxyz = drel_runtime.drel_add(axyz,tran) 227s 227s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 227s 227s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 227s 227s if dradc: 227s continue 227s 227s 227s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 227s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 227s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 227s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 227s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 227s 227s 227s 227s 227s 227s 227s 227s 227s 227s 227s 227s 227s Target id: _atom_sites_cartn_transform.mat_32 227s Target id: _atom_site.type_symbol 227s Target id: _refln.a_meas 227s Target id: _cell.atomic_mass 227s Target id: _refln.f_meas_su 227s Target id: _cell.convert_uiso_to_uij 227s Found explicit loop category alias: c for cell 227s Target id: _cell.reciprocal_angle_beta 227s Found explicit loop category alias: c for cell 227s Target id: _atom_site.fract_xyz 227s Found explicit loop category alias: a for atom_site 227s Target id: _atom_site.site_symmetry_multiplicity 227s Found explicit loop category alias: a for atom_site 227s Target id: _atom_type.key 227s Target id: _space_group_symop.t 227s Target id: _space_group.crystal_system 227s Target id: geom_bond 227s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 227s dmin = ciffile['_geom.bond_distance_min'] 227s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 227s print('names in cat = %s' % repr(__pyallitems)) 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('names in cat -> %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_model_site.label'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range1 = range(len(ciffile[__pycitems[0]])) 227s for i in __loop_range1: 227s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 227s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 227s print('names in cat = %s' % repr(__pyallitems)) 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('names in cat -> %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_model_site.label'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range2 = range(len(ciffile[__pycitems[0]])) 227s for j in __loop_range2: 227s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 227s continue 227s 227s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 227s 227s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 227s continue 227s 227s 227s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 227s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 227s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 227s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 227s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 227s 227s 227s 227s 227s 227s 227s Target id: _atom_site_aniso.matrix_u 227s Found explicit loop category alias: a for atom_site_aniso 227s Target id: _cell.reciprocal_length_a 227s Target id: _refln.f_squared_calc 227s Target id: _space_group_symop.r 227s Target id: _cell.reciprocal_length_b 227s Target id: _refln.a_calc 227s Target id: _atom_type_scat.dispersion 227s Found explicit loop category alias: s for atom_type_scat 227s Target id: _geom_contact.distance 227s Found explicit loop category alias: c for geom_contact 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_site 227s Target id: _cell.vector_b 227s Target id: geom_torsion 227s Syntax error at position 1410, line 94589 token =, value = 227s Surrounding text: .atom_site_label_1 = m1.label 227s .atom_site_label_2 *= m2.label 227s .atom_site_label_3 = m3.label 227s 227s Syntax error in method for geom_torsion; leaving as is 227s ("", 'SyntaxError()') 227s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 227s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 227s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 227s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 227s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 227s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 227s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 227s tok = call_errorfunc(self.errorfunc, errtoken, self) 227s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 227s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 227s r = errorfunc(token) 227s ^^^^^^^^^^^^^^^^ 227s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 227s raise SyntaxError 227s None 227s Target id: _atom_sites_cartn_transform.mat_33 227s Target id: _cell.reciprocal_length_c 227s Target id: _atom_sites_cartn_transform.mat_23 227s Target id: _diffrn_orient_refln.hkl 227s Found explicit loop category alias: a for diffrn_orient_refln 227s Target id: model_site 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_type 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_type 227s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 227s atomlist = list() 227s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 227s print('names in cat = %s' % repr(__pyallitems)) 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('names in cat -> %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_atom_site.label'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range1 = range(len(ciffile[__pycitems[0]])) 227s for __pi1 in __loop_range1: 227s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 227s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 227s 227s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 227s 227s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 227s 227s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 227s 227s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 227s 227s 227s molelist = list() 227s dmin = ciffile['_geom.bond_distance_min'] 227s m = 0 227s n = 0 227s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 227s if m1!=0: 227s continue 227s 227s m = drel_runtime.aug_add(m,1) 227s 227s n = drel_runtime.aug_add(n,1) 227s 227s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 227s 227s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 227s 227s while True: 227s connect = "no" 227s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 227s if m2!=m: 227s continue 227s 227s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 227s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 227s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 227s print('names in cat = %s' % repr(__pyallitems)) 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('names in cat -> %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_space_group_symop.id'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range2 = range(len(ciffile[__pycitems[0]])) 227s for ns in __loop_range2: 227s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 227s bxyz,tran = Closest( axyz,a2,ciffile) 227s 227s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 227s 227s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 227s 227s if d>dmin and d %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_atom_site.label'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range1 = range(len(ciffile[__pycitems[0]])) 227s for __pi1 in __loop_range1: 227s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 227s if type not in typelist: 227s typelist = drel_runtime.aug_append(typelist,type) 227s 227s 227s 227s for type in copy(typelist): 227s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 227s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 227s 227s 227s 227s Target id: _geom_hbond.angle_dha 227s Found explicit loop category alias: a for geom_hbond 227s Found category used as item tag: subscribing 227s Set sub_subject to atom_site 227s Target id: _refln.f_squared_meas 227s Target id: _atom_sites_cartn_transform.mat_12 227s Target id: _cell_measurement_refln.hkl 227s Found explicit loop category alias: c for cell_measurement_refln 227s Target id: geom_angle 227s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 227s dmin = ciffile['_geom.bond_distance_min'] 227s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 227s print('names in cat = %s' % repr(__pyallitems)) 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('names in cat -> %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_model_site.label'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range1 = range(len(ciffile[__pycitems[0]])) 227s for i in __loop_range1: 227s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 227s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 227s print('names in cat = %s' % repr(__pyallitems)) 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('names in cat -> %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_model_site.label'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range2 = range(len(ciffile[__pycitems[0]])) 227s for j in __loop_range2: 227s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 227s continue 227s 227s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 227s 227s d1 = numpy.linalg.norm( v1) 227s 227s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 227s continue 227s 227s 227s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 227s 227s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 227s print('names in cat = %s' % repr(__pyallitems)) 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('names in cat -> %s' % repr(__pycitems)) 227s if len(__pycitems)==0: 227s __pydummy = ciffile['_model_site.label'] 227s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 227s print('After category creation, names in cat ->' + repr(__pycitems)) 227s 227s __loop_range3 = range(len(ciffile[__pycitems[0]])) 227s __loop_range3 = [a for a in __loop_range3 if a > j] 227s for k in __loop_range3: 227s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 227s continue 227s 227s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 227s 227s d2 = numpy.linalg.norm( v2) 227s 227s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 227s continue 227s 227s 227s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 227s 227s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 227s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 227s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 227s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 227s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 227s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 227s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 227s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 227s 227s 227s 227s 227s 227s 227s 228s 228s Target id: _refln.f_meas 228s Target id: _cell.reciprocal_angle_alpha 228s Found explicit loop category alias: c for cell 228s Target id: _refln.f_squared_meas_su 228s Target id: _space_group_symop.seitz_matrix 228s Target id: _exptl_crystal.f_000 228s Target id: _refln.form_factor_table 228s Found explicit loop category alias: r for refln 228s Target id: _model_site.adp_eigen_system 228s Target id: _model_site.radius_contact 228s Found explicit loop category alias: m for model_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_type 228s Target id: _atom_sites_cartn_transform.mat_31 228s Target id: _cell.reciprocal_vector_a 228s Found explicit loop category alias: c for cell 228s Target id: _geom_hbond.distance_ha 228s Found explicit loop category alias: g for geom_hbond 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s 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 }"] 228s 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 }'] 228s 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 }"] 228s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 228s 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 }'] 228s 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 }"] 228s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 228s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 228s def SymKey (s,ciffile): 228s if s=='.': 228s n = 1 228s 228s else: 228s n = int( s[0]) 228s 228s SymKey = n 228s 228s 228s return SymKey 228s 228s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 228s def SeitzFromJones (j,ciffile): 228s joneschrs = "123456xyz/,+- " 228s 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') 228s 228s axis = 0 228s 228s sign = 1 228s 228s inum = 0 228s 228s for i in range(0,numpy.subtract(len( j),1)+1,1): 228s c = j[i] 228s if c not in joneschrs: 228s print( 'illegal char in symmetry xyz') 228s 228s 228s if c==' ': 228s continue 228s 228s 228s if c==',': 228s axis = drel_runtime.aug_add(axis,1) 228s inum = 0 228s 228s sign = 1 228s 228s 228s elif c=='+': 228s sign = drel_runtime.drel_dot(+1,1) 228s 228s elif c=='-': 228s sign = drel_runtime.drel_dot(-1,1) 228s 228s elif c=='x': 228s s[axis,0] = sign 228s 228s elif c=='y': 228s s[axis,1] = sign 228s 228s elif c=='z': 228s s[axis,2] = sign 228s 228s else: 228s if inum==0: 228s m = int( c) 228s 228s if inum==1 and c!='/': 228s print( 'illegal num in symmetry xyz') 228s 228s 228s if inum==2: 228s n = int( c) 228s if n==5: 228s print( 'illegal translation in symmetry xyz') 228s 228s 228s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 228s 228s sign = 1 228s 228s 228s 228s inum = drel_runtime.aug_add(inum,1) 228s 228s 228s 228s 228s 228s SeitzFromJones = s 228s 228s 228s 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 WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 228s def AtomType (s,ciffile): 228s m = len( s) 228s n = 1 228s 228s if m>1 and s[1] not in '0123456789': 228s n = 2 228s 228s 228s if m>2 and s[2] in '+-': 228s n = 3 228s 228s 228s if m>3 and s[3] in '+-': 228s n = 4 228s 228s 228s AtomType = s[0:n] 228s 228s 228s return AtomType 228s 228s Set sub_subject to space_group_symop 228s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 228s def SymEquiv (c,x,ciffile): 228s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 228s 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)) 228s 228s 228s return SymEquiv 228s 228s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 228s def SymLat (s,ciffile): 228s if s[0]==' ': 228s v = StarList([5,5,5]) 228s 228s else: 228s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 228s 228s SymLat = numpy.subtract(v,5) 228s 228s 228s return SymLat 228s 228s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 228s def Closest (v,w,ciffile): 228s d = numpy.subtract(v,w) 228s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 228s 228s Closest = list( [drel_runtime.drel_add(v,t),t]) 228s 228s 228s return Closest 228s 228s demo_dic0.1.1 is a DDLm dictionary 228s Import mode All applied to following frames 228s [] 228s Loopable cats:['diffrn_scan', 'array_structure_list_axis', 'goniometer_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'simple_data_axis', 'diffrn_measurement_axis', 'axis', 'diffrn_scan_simple_frames', 'diffrn_scan_frame', 'diffrn_refln', 'array_structure_list', 'array_intensities', 'diffrn_detector_monolithic_element', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'array_element_size', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_detector', 'array_structure', 'detector_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'full_frame', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple', 'diffrn_scan_frame_monitor', 'simple_array_axis', 'array_data'] 228s Expansion list:{} 228s Expansion cat/obj values: {} 228s Keys for categories{'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], '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']], 'simple_array_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']]} 228s Doing full dictionary initialisation 228s Target id: _full_frame.id 228s Target id: _simple_array_axis.offset_convention2 228s Found explicit loop category alias: saa for simple_array_axis 228s Target id: _diffrn_scan.number_of_scanned_axes 228s Found explicit loop category alias: ds for diffrn_scan 228s Target id: _array_structure_list.id 228s Target id: _diffrn_scan.frame_id_start 228s Found explicit loop category alias: ds for diffrn_scan 228s Target id: simple_data_axis 228s Set sub_subject to diffrn_scan 228s Set sub_subject to full_frame 228s Set sub_subject to diffrn_scan_simple 228s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 228s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_scan_array_data.scan_id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for __pi1 in __loop_range1: 228s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 228s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 228s 228s frame_key = StarList([scan_id,one_frame_id]) 228s 228s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 228s 228s maxprec = 0 228s 228s __pyallitems = {'_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.direction'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_array_structure_list.array_id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for __pi2 in __loop_range2: 228s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 228s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 228s precedence = ciffile["_array_structure_list.precedence"][__pi2] 228s 228s maxprec = max( StarList([maxprec,precedence])) 228s 228s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range3 = range(len(ciffile[__pycitems[0]])) 228s for __pi3 in __loop_range3: 228s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 228s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 228s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 228s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 228s 228s 228s 228s 228s 228s 228s 228s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 228s __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')]}) 228s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 228s 228s 228s 228s 228s Target id: _axis.vector 228s Target id: _scan_array_data.array_data 228s Found explicit loop category alias: sad for scan_array_data 228s Set sub_subject to diffrn_scan 228s Set sub_subject to diffrn_scan_frame 228s Set sub_subject to full_frame 228s Set sub_subject to array_data 228s Target id: _axis.key 228s Target id: _diffrn_scan_simple.axis_id 228s Found explicit loop category alias: dss for diffrn_scan_simple 228s Target id: diffrn_scan_simple_frames 228s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 228s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_scan_array_data.scan_id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for __pi1 in __loop_range1: 228s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 228s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 228s __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)]]}) 228s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 228s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 228s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 228s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 228s __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))])]}) 228s 228s 228s 228s 228s Target id: _diffrn_scan_simple_frames.id 228s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 228s Target id: _axis.offset_convention2 228s Target id: diffrn_scan_frame 228s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 228s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 228s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 228s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 228s 228s 228s 228s Target id: _diffrn_scan_frame.key 228s Target id: _diffrn_data_frame.detector_element_key 228s Target id: _axis.vector[2] 228s Target id: _simple_array_axis.vector_convention2 228s Found explicit loop category alias: saa for simple_array_axis 228s Target id: _axis.vector[3] 228s Target id: _full_frame.frame_id 228s Target id: _axis.vector_convention2 228s Target id: _full_frame.scan_id 228s Target id: _diffrn_detector.number_of_elements 228s Found explicit loop category alias: dd for diffrn_detector 228s Target id: _diffrn_scan.number_of_detectors 228s Target id: _diffrn_detector_element.key 228s Target id: _array_structure_list_axis.id 228s Target id: _axis.vector[1] 228s Target id: _diffrn_scan_axis.key 228s Target id: scan_array_data 228s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 228s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for __pi1 in __loop_range1: 228s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 228s 228s 228s 228s Target id: simple_array_axis 228s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 228s seen_sets = list() 228s seen_axes = list() 228s coupled_sets = list() 228s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for __pi1 in __loop_range1: 228s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 228s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 228s 228s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 228s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 228s 228s else: 228s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 228s 228s 228s 228s coupled_axes = list() 228s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for __pi2 in __loop_range2: 228s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 228s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 228s 228s 228s __pyallitems = {'_axis.vector_convention2', '_axis.system', '_axis.rotation', '_axis.offset_convention2', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.type', '_axis.vector[2]', '_axis.vector', '_axis.depends_on', '_axis.offset[2]', '_axis.id', '_axis.offset[1]', '_axis.vector[1]', '_axis.rotation_axis', '_axis.key', '_axis.offset[3]', '_axis.offset'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_axis.id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for __pi2 in __loop_range2: 228s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 228s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 228s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 228s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 228s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 228s 228s 228s 228s 228s Target id: array_data 228s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 228s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for __pi2 in __loop_range2: 228s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 228s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 228s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 228s 228s 228s 228s 230s Target id: _diffrn_data_frame.key. 230s Found explicit loop category alias: ddf for diffrn_data_frame 230s Target id: _diffrn_detector_monolithic_element.key 230s Target id: _axis.offset 230s All recursive calls will set allow_defaults to False 230s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 230s Aliases for _diffrn_detector_monolithic.id: [] 230s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 230s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 230s Aliases for _diffrn_detector.number_of_elements: [] 230s Executing function for _diffrn_detector.number_of_elements: 230s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 230s Function passed variables 'adscq210-sn457' 230s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units'} 230s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 230s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 230s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 230s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_axes', '_diffrn_detector.diffrn_id', '_diffrn_detector.id'] 230s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 230s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 230s Turning [1] into string 230s 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']} 230s Set _diffrn_detector.number_of_elements to derived value [1] 230s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 230s Source dataname set: {'number_of_elements', 'diffrn_id', 'make', 'gain_setting', 'layer_thickness', 'id', 'description', 'number_of_axes'} 230s Target dataname set: {'id'} 230s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 230s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 230s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 230s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 230s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 230s 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']} 230s Fixing item order for ['_diffrn_detector_monolithic.id'] 230s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 230s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 230s CIF_CORE3.0.06 is a DDLm dictionary 230s Import mode All applied to following frames 230s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 230s TEMPL_ATTR1.4.08 is a DDLm dictionary 230s Import mode All applied to following frames 230s [] 230s Loopable cats:[] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{} 230s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 230s COM_VAL1.4.05 is a DDLm dictionary 230s Import mode All applied to following frames 230s [] 230s Loopable cats:[] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{} 230s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 230s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 230s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 230s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 231s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 231s Doing full dictionary initialisation 231s Target id: _reflns_shell.d_res_limits 231s Found explicit loop category alias: s for reflns_shell 231s Target id: _cell.reciprocal_vector_b 231s Found explicit loop category alias: c for cell 231s Target id: _refine_diff.density_min 231s Target id: _geom_angle.value 231s Found explicit loop category alias: a for geom_angle 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _refine_ls.f_calc_precision 231s Target id: _space_group.multiplicity 231s Target id: _atom_sites_cartn_transform.matrix 231s Target id: _cell.volume 231s Found explicit loop category alias: c for cell 231s Target id: _atom_site.tensor_beta 231s Found explicit loop category alias: a for atom_site 231s Target id: _reflns.limit_min 231s Found explicit loop category alias: t for reflns 231s Target id: _atom_type_scat.dispersion_real 231s Found explicit loop category alias: q for atom_type_scat 231s Target id: _atom_type_scat.hi_ang_fox_coeffs 231s Found explicit loop category alias: t for atom_type_scat 231s Target id: _model_site.radius_bond 231s Found explicit loop category alias: m for model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s Target id: _model_site.fract_xyz 231s Found explicit loop category alias: m for model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _exptl_crystal_face.hkl 231s Found explicit loop category alias: f for exptl_crystal_face 231s Target id: _atom_sites_cartn_transform.vector 231s Target id: _cell.reciprocal_vector_c 231s Found explicit loop category alias: c for cell 231s Target id: _refln.f_calc 231s Target id: _cell.metric_tensor 231s Found explicit loop category alias: c for cell 231s Target id: _atom_sites_cartn_transform.mat_13 231s Target id: _display_colour.rgb 231s Found explicit loop category alias: c for display_colour 231s Target id: _diffrn_refln.hkl 231s Found explicit loop category alias: a for diffrn_refln 231s Target id: _geom_hbond.distance_da 231s Found explicit loop category alias: g for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _diffrn_orient_matrix.ubij 231s Found explicit loop category alias: o for diffrn_orient_matrix 231s Target id: _atom_sites_fract_transform.vector 231s Found explicit loop category alias: t for atom_sites_fract_transform 231s Target id: _model_site.adp_matrix_beta 231s Found explicit loop category alias: m for model_site 231s Set sub_subject to atom_site 231s Set sub_subject to space_group_symop 231s Target id: _atom_type.number_in_cell 231s Found explicit loop category alias: t for atom_type 231s Target id: _refine_diff.density_max 231s Target id: _model_site.type_symbol 231s Target id: _refln.d_spacing 231s Target id: _exptl_crystal.density_diffrn 231s Target id: _atom_sites_cartn_transform.mat_11 231s Target id: _geom_bond.distance 231s Found explicit loop category alias: b for geom_bond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _cell.reciprocal_orthogonal_matrix 231s Target id: _space_group_symop.rt 231s Target id: _reflns.limit_max 231s Found explicit loop category alias: t for reflns 231s Target id: _atom_type_scat.dispersion_imag 231s Found explicit loop category alias: q for atom_type_scat 231s Target id: _cell.reciprocal_metric_tensor 231s Found explicit loop category alias: c for cell 231s Target id: _atom_sites_cartn_transform.mat_21 231s Target id: _refln.intensity_calc 231s Target id: _cell.reciprocal_angle_gamma 231s Found explicit loop category alias: c for cell 231s Target id: _refln.phase_calc 231s Target id: _refln.f_complex 231s Found explicit loop category alias: r for refln 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type_scat 231s Target id: _exptl_crystal.colour 231s Target id: _diffrn_standard_refln.hkl 231s Found explicit loop category alias: d for diffrn_standard_refln 231s Target id: _refine_ls.r_factor_all 231s Target id: _atom_sites_fract_transform.matrix 231s Found explicit loop category alias: a for atom_sites_fract_transform 231s Target id: _atom_type.radius_contact 231s Target id: _space_group_symop.id 231s Target id: _refln.b_calc 231s Target id: _refine_diff.density_rms 231s Target id: _cell.orthogonal_matrix 231s Found explicit loop category alias: c for cell 231s Target id: _cell.vector_c 231s Target id: _diffrn_reflns_transf_matrix.tij 231s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 231s Target id: _atom_site.cartn_xyz 231s Found explicit loop category alias: a for atom_site 231s Target id: _geom_hbond.distance_dh 231s Found explicit loop category alias: g for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _diffrn_reflns.limit_max 231s Found explicit loop category alias: t for diffrn_reflns 231s Target id: _refln.b_meas 231s Target id: _cell.convert_uij_to_betaij 231s Found explicit loop category alias: c for cell 231s Target id: _cell.vector_a 231s Target id: _atom_site_aniso.type_symbol 231s Target id: _atom_type_scat.cromer_mann_coeffs 231s Found explicit loop category alias: t for atom_type_scat 231s Target id: geom_contact 231s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 231s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 231s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 231s 231s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for __pi2 in __loop_range2: 231s if ciffile["_model_site.symop"][__pi2]!='1_555': 231s continue 231s 231s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 231s 231s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 231s 231s label = ciffile["_model_site.label"][__pi2] 231s 231s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_space_group_symop.id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range3 = range(len(ciffile[__pycitems[0]])) 231s for ns in __loop_range3: 231s 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]) 231s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 231s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 231s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 231s tran = list( StarList([i,j,k])) 231s bxyz = drel_runtime.drel_add(axyz,tran) 231s 231s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 231s 231s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 231s 231s if dradc: 231s continue 231s 231s 231s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 231s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 231s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 231s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 231s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s Target id: _atom_sites_cartn_transform.mat_32 231s Target id: _atom_site.type_symbol 231s Target id: _refln.a_meas 231s Target id: _cell.atomic_mass 231s Target id: _refln.f_meas_su 231s Target id: _cell.convert_uiso_to_uij 231s Found explicit loop category alias: c for cell 231s Target id: _cell.reciprocal_angle_beta 231s Found explicit loop category alias: c for cell 231s Target id: _atom_site.fract_xyz 231s Found explicit loop category alias: a for atom_site 231s Target id: _atom_site.site_symmetry_multiplicity 231s Found explicit loop category alias: a for atom_site 231s Target id: _atom_type.key 231s Target id: _space_group_symop.t 231s Target id: _space_group.crystal_system 231s Target id: geom_bond 231s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 231s dmin = ciffile['_geom.bond_distance_min'] 231s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for i in __loop_range1: 231s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 231s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for j in __loop_range2: 231s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 231s continue 231s 231s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 231s 231s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 231s continue 231s 231s 231s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 231s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 231s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 231s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 231s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 231s 231s 231s 231s 231s 231s 231s Target id: _atom_site_aniso.matrix_u 231s Found explicit loop category alias: a for atom_site_aniso 231s Target id: _cell.reciprocal_length_a 231s Target id: _refln.f_squared_calc 231s Target id: _space_group_symop.r 231s Target id: _cell.reciprocal_length_b 231s Target id: _refln.a_calc 231s Target id: _atom_type_scat.dispersion 231s Found explicit loop category alias: s for atom_type_scat 231s Target id: _geom_contact.distance 231s Found explicit loop category alias: c for geom_contact 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _cell.vector_b 231s Target id: geom_torsion 231s Syntax error at position 1410, line 101310 token =, value = 231s Surrounding text: .atom_site_label_1 = m1.label 231s .atom_site_label_2 *= m2.label 231s .atom_site_label_3 = m3.label 231s 231s Syntax error in method for geom_torsion; leaving as is 231s ("", 'SyntaxError()') 231s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 231s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 231s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 231s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 231s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 231s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 231s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 231s tok = call_errorfunc(self.errorfunc, errtoken, self) 231s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 231s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 231s r = errorfunc(token) 231s ^^^^^^^^^^^^^^^^ 231s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 231s raise SyntaxError 231s None 231s Target id: _atom_sites_cartn_transform.mat_33 231s Target id: _cell.reciprocal_length_c 231s Target id: _atom_sites_cartn_transform.mat_23 231s Target id: _diffrn_orient_refln.hkl 231s Found explicit loop category alias: a for diffrn_orient_refln 231s Target id: model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 231s atomlist = list() 231s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_atom_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 231s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 231s 231s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 231s 231s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 231s 231s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 231s 231s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 231s 231s 231s molelist = list() 231s dmin = ciffile['_geom.bond_distance_min'] 231s m = 0 231s n = 0 231s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 231s if m1!=0: 231s continue 231s 231s m = drel_runtime.aug_add(m,1) 231s 231s n = drel_runtime.aug_add(n,1) 231s 231s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 231s 231s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 231s 231s while True: 231s connect = "no" 231s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 231s if m2!=m: 231s continue 231s 231s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 231s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 231s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_space_group_symop.id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for ns in __loop_range2: 231s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 231s bxyz,tran = Closest( axyz,a2,ciffile) 231s 231s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 231s 231s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 231s 231s if d>dmin and d %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_atom_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 231s if type not in typelist: 231s typelist = drel_runtime.aug_append(typelist,type) 231s 231s 231s 231s for type in copy(typelist): 231s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 231s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 231s 231s 231s 231s Target id: _geom_hbond.angle_dha 231s Found explicit loop category alias: a for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _refln.f_squared_meas 231s Target id: _atom_sites_cartn_transform.mat_12 231s Target id: _cell_measurement_refln.hkl 231s Found explicit loop category alias: c for cell_measurement_refln 231s Target id: geom_angle 231s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 231s dmin = ciffile['_geom.bond_distance_min'] 231s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for i in __loop_range1: 231s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 231s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for j in __loop_range2: 231s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 231s continue 231s 231s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 231s 231s d1 = numpy.linalg.norm( v1) 231s 231s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 231s continue 231s 231s 231s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 231s 231s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range3 = range(len(ciffile[__pycitems[0]])) 231s __loop_range3 = [a for a in __loop_range3 if a > j] 231s for k in __loop_range3: 231s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 231s continue 231s 231s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 231s 231s d2 = numpy.linalg.norm( v2) 231s 231s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 231s continue 231s 231s 231s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 231s 231s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 231s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 231s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 231s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 231s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 231s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 231s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 231s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 231s 231s 231s 231s 231s 231s 231s 231s 231s Target id: _refln.f_meas 231s Target id: _cell.reciprocal_angle_alpha 231s Found explicit loop category alias: c for cell 231s Target id: _refln.f_squared_meas_su 231s Target id: _space_group_symop.seitz_matrix 231s Target id: _exptl_crystal.f_000 231s Target id: _refln.form_factor_table 231s Found explicit loop category alias: r for refln 231s Target id: _model_site.adp_eigen_system 231s Target id: _model_site.radius_contact 231s Found explicit loop category alias: m for model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s Target id: _atom_sites_cartn_transform.mat_31 231s Target id: _cell.reciprocal_vector_a 231s Found explicit loop category alias: c for cell 231s Target id: _geom_hbond.distance_ha 231s Found explicit loop category alias: g for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s 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 }"] 231s 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 }'] 231s 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 }"] 231s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 231s 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 }'] 231s 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 }"] 231s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 231s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 231s def SymKey (s,ciffile): 231s if s=='.': 231s n = 1 231s 231s else: 231s n = int( s[0]) 231s 231s SymKey = n 231s 231s 231s return SymKey 231s 231s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 231s def SeitzFromJones (j,ciffile): 231s joneschrs = "123456xyz/,+- " 231s 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') 231s 231s axis = 0 231s 231s sign = 1 231s 231s inum = 0 231s 231s for i in range(0,numpy.subtract(len( j),1)+1,1): 231s c = j[i] 231s if c not in joneschrs: 231s print( 'illegal char in symmetry xyz') 231s 231s 231s if c==' ': 231s continue 231s 231s 231s if c==',': 231s axis = drel_runtime.aug_add(axis,1) 231s inum = 0 231s 231s sign = 1 231s 231s 231s elif c=='+': 231s sign = drel_runtime.drel_dot(+1,1) 231s 231s elif c=='-': 231s sign = drel_runtime.drel_dot(-1,1) 231s 231s elif c=='x': 231s s[axis,0] = sign 231s 231s elif c=='y': 231s s[axis,1] = sign 231s 231s elif c=='z': 231s s[axis,2] = sign 231s 231s else: 231s if inum==0: 231s m = int( c) 231s 231s if inum==1 and c!='/': 231s print( 'illegal num in symmetry xyz') 231s 231s 231s if inum==2: 231s n = int( c) 231s if n==5: 231s print( 'illegal translation in symmetry xyz') 231s 231s 231s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 231s 231s sign = 1 231s 231s 231s 231s inum = drel_runtime.aug_add(inum,1) 231s 231s 231s 231s 231s 231s SeitzFromJones = s 231s 231s 231s return SeitzFromJones 231s 231s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 231s def Symop (n,t,ciffile): 231s d = drel_runtime.drel_add(t,5) 231s 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])) 231s 231s 231s return Symop 231s 231s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 231s def AtomType (s,ciffile): 231s m = len( s) 231s n = 1 231s 231s if m>1 and s[1] not in '0123456789': 231s n = 2 231s 231s 231s if m>2 and s[2] in '+-': 231s n = 3 231s 231s 231s if m>3 and s[3] in '+-': 231s n = 4 231s 231s 231s AtomType = s[0:n] 231s 231s 231s return AtomType 231s 231s Set sub_subject to space_group_symop 231s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 231s def SymEquiv (c,x,ciffile): 231s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 231s 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)) 231s 231s 231s return SymEquiv 231s 231s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 231s def SymLat (s,ciffile): 231s if s[0]==' ': 231s v = StarList([5,5,5]) 231s 231s else: 231s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 231s 231s SymLat = numpy.subtract(v,5) 231s 231s 231s return SymLat 231s 231s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 231s def Closest (v,w,ciffile): 231s d = numpy.subtract(v,w) 231s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 231s 231s Closest = list( [drel_runtime.drel_add(v,t),t]) 231s 231s 231s return Closest 231s 231s demo_dic0.1.1 is a DDLm dictionary 231s Import mode All applied to following frames 231s [] 232s Loopable cats:['diffrn_scan', 'array_structure_list_axis', 'goniometer_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'simple_data_axis', 'diffrn_measurement_axis', 'axis', 'diffrn_scan_simple_frames', 'diffrn_scan_frame', 'diffrn_refln', 'array_structure_list', 'array_intensities', 'diffrn_detector_monolithic_element', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'array_element_size', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_detector', 'array_structure', 'detector_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'full_frame', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple', 'diffrn_scan_frame_monitor', 'simple_array_axis', 'array_data'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], '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']], 'simple_array_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']]} 232s Doing full dictionary initialisation 232s Target id: _full_frame.id 232s Target id: _simple_array_axis.offset_convention2 232s Found explicit loop category alias: saa for simple_array_axis 232s Target id: _diffrn_scan.number_of_scanned_axes 232s Found explicit loop category alias: ds for diffrn_scan 232s Target id: _array_structure_list.id 232s Target id: _diffrn_scan.frame_id_start 232s Found explicit loop category alias: ds for diffrn_scan 232s Target id: simple_data_axis 232s Set sub_subject to diffrn_scan 232s Set sub_subject to full_frame 232s Set sub_subject to diffrn_scan_simple 232s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 232s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 232s for __pi1 in __loop_range1: 232s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 232s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 232s 232s frame_key = StarList([scan_id,one_frame_id]) 232s 232s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 232s 232s maxprec = 0 232s 232s __pyallitems = {'_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.direction'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 232s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 232s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 232s precedence = ciffile["_array_structure_list.precedence"][__pi2] 232s 232s maxprec = max( StarList([maxprec,precedence])) 232s 232s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 232s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 232s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 232s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 232s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 232s 232s 232s 232s 232s 232s 232s 232s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 232s __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')]}) 232s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 232s 232s 232s 232s 232s Target id: _axis.vector 232s Target id: _scan_array_data.array_data 232s Found explicit loop category alias: sad for scan_array_data 232s Set sub_subject to diffrn_scan 232s Set sub_subject to diffrn_scan_frame 232s Set sub_subject to full_frame 232s Set sub_subject to array_data 232s Target id: _axis.key 232s Target id: _diffrn_scan_simple.axis_id 232s Found explicit loop category alias: dss for diffrn_scan_simple 232s Target id: diffrn_scan_simple_frames 232s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 232s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 232s for __pi1 in __loop_range1: 232s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 232s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 232s __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)]]}) 232s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 232s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 232s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 232s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 232s __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))])]}) 232s 232s 232s 232s 232s Target id: _diffrn_scan_simple_frames.id 232s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 232s Target id: _axis.offset_convention2 232s Target id: diffrn_scan_frame 232s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 232s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 232s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 232s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 232s 232s 232s 232s Target id: _diffrn_scan_frame.key 232s Target id: _diffrn_data_frame.detector_element_key 232s Target id: _axis.vector[2] 232s Target id: _simple_array_axis.vector_convention2 232s Found explicit loop category alias: saa for simple_array_axis 232s Target id: _axis.vector[3] 232s Target id: _full_frame.frame_id 232s Target id: _axis.vector_convention2 232s Target id: _full_frame.scan_id 232s Target id: _diffrn_detector.number_of_elements 232s Found explicit loop category alias: dd for diffrn_detector 232s Target id: _diffrn_scan.number_of_detectors 232s Target id: _diffrn_detector_element.key 232s Target id: _array_structure_list_axis.id 232s Target id: _axis.vector[1] 232s Target id: _diffrn_scan_axis.key 232s Target id: scan_array_data 232s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 232s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 232s 232s 232s 232s Target id: simple_array_axis 232s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 232s seen_sets = list() 232s seen_axes = list() 232s coupled_sets = list() 232s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 232s for __pi1 in __loop_range1: 232s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 232s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 232s 232s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 232s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 232s 232s else: 232s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 232s 232s 232s 232s coupled_axes = list() 232s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 232s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 232s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 232s 232s 232s __pyallitems = {'_axis.vector_convention2', '_axis.system', '_axis.rotation', '_axis.offset_convention2', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.type', '_axis.vector[2]', '_axis.vector', '_axis.depends_on', '_axis.offset[2]', '_axis.id', '_axis.offset[1]', '_axis.vector[1]', '_axis.rotation_axis', '_axis.key', '_axis.offset[3]', '_axis.offset'} 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['_axis.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 __pi2 in __loop_range2: 232s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 232s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 232s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 232s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 232s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 232s 232s 232s 232s 232s Target id: array_data 232s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 232s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 232s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 232s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 232s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 232s 232s 232s 232s 232s Target id: _diffrn_data_frame.key 232s Found explicit loop category alias: ddf for diffrn_data_frame 232s Target id: _diffrn_detector_monolithic_element.key 232s Target id: _axis.offset 232s All recursive calls will set allow_defaults to False 232s Recursion watch: call stack: ['_full_frame.id'] 232s Aliases for _full_frame.id: [] 232s **Now constructing category full_frame using DDLm attributes** 232s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 232s Aliases for _diffrn_data_frame.detector_element_key: [] 232s Executing function for _diffrn_data_frame.detector_element_key: 232s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 232s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 232s Function passed variables 'element1' 'adscq210-sn457' 232s Function passed variables 'element1' 'adscq210-sn457' 232s Function passed variables 'element1' 'adscq210-sn457' 232s Function passed variables 'element1' 'adscq210-sn457' 232s Function passed variables 'element1' 'adscq210-sn457' 232s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_id'] 232s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 232s _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']] 232s 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']} 232s 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']] 232s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 232s Aliases for _diffrn_detector_monolithic_element.key: [] 232s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 232s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 232s Aliases for _diffrn_detector_monolithic.id: [] 232s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 232s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 232s Aliases for _diffrn_detector.number_of_elements: [] 232s Executing function for _diffrn_detector.number_of_elements: 232s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 232s Function passed variables 'adscq210-sn457' 232s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units'} 232s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 232s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 232s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 232s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_axes', '_diffrn_detector.diffrn_id', '_diffrn_detector.id'] 232s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 232s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 232s Turning [1] into string 232s 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']} 232s Set _diffrn_detector.number_of_elements to derived value [1] 232s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s Source dataname set: {'number_of_elements', 'diffrn_id', 'make', 'gain_setting', 'layer_thickness', 'id', 'description', 'number_of_axes'} 232s Target dataname set: {'id'} 232s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 232s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 232s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s 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']} 232s Fixing item order for ['_diffrn_detector_monolithic.id'] 232s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 232s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 232s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 232s Aliases for _diffrn_detector_element.key: [] 232s Executing function for _diffrn_detector_element.key: 232s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 232s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 232s Function passed variables 'element1' 'adscq210-sn457' 232s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 232s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 232s 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']} 232s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 232s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s Source dataname set: {'detector_id', 'key', 'reference_center_slow', 'reference_center_fast', 'id', 'reference_center_units'} 232s Target dataname set: {'id', 'detector_id', 'key'} 232s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 232s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 232s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 232s Source dataname set: {'id'} 232s Target dataname set: {'id', 'detector_id', 'key'} 232s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 232s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 232s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 232s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 232s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 232s 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']} 232s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 232s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 232s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s 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']} 232s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 232s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 232s 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']} 232s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 232s **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']} 232s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 232s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 232s Aliases for _diffrn_data_frame.key: [] 232s Executing function for _diffrn_data_frame.key: 232s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 232s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 232s Function passed variables 'scan1' 'frame1' 232s Function passed variables 'scan1' 'frame2' 232s Function passed variables 'scan1' 'frame3' 232s Function passed variables 'scan1' 'frame4' 232s Function passed variables 'scan1' 'frame5' 232s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_id'] 232s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 232s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s 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']} 232s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 232s Source dataname set: {'binary_id', 'array_section_id', 'detector_id', 'detector_element_key', 'center_fast', 'key', 'details', 'center_slow', 'center_units', 'scan_id', 'array_id', 'id', 'detector_element_id'} 232s Target dataname set: {'binary_id', 'detector_element_key', 'frame_id', 'scan_id', 'array_id', 'id', 'detector_element_id'} 232s Projecting through following datanames from diffrn_data_frame to full_frame{'binary_id', 'scan_id', 'array_id', 'detector_element_id'} 232s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 232s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 232s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 232s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 232s Source dataname set: {'id', 'detector_id', 'key'} 232s Target dataname set: {'binary_id', 'detector_element_key', 'frame_id', 'scan_id', 'array_id', 'id', 'detector_element_id'} 232s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 232s Adding _full_frame.id, found pre-existing names: [] 232s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s 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']}. 232s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 232s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s _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']] 232s 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']} 232s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key'] 232s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 232s 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.binary_id']} 232s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.id', '_full_frame.binary_id', '_full_frame.detector_element_key'] 232s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 232s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 233s 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.binary_id', '_full_frame.scan_id']} 233s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.id', '_full_frame.binary_id', '_full_frame.detector_element_key', '_full_frame.scan_id'] 233s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 233s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 233s 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.binary_id', '_full_frame.scan_id', '_full_frame.array_id']} 233s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.id', '_full_frame.binary_id', '_full_frame.array_id', '_full_frame.detector_element_key', '_full_frame.scan_id'] 233s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 233s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 233s 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.binary_id', '_full_frame.scan_id', '_full_frame.array_id', '_full_frame.detector_element_id']} 233s Fixing item order for ['_full_frame.id'] 233s **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.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 233s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 233s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 233s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 234s CIF_CORE3.0.06 is a DDLm dictionary 234s Import mode All applied to following frames 234s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 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.yR52m6/build.xeA/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.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 234s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 234s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 234s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 234s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 234s Doing full dictionary initialisation 234s Target id: _reflns_shell.d_res_limits 234s Found explicit loop category alias: s for reflns_shell 234s Target id: _cell.reciprocal_vector_b 234s Found explicit loop category alias: c for cell 234s Target id: _refine_diff.density_min 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: _refine_ls.f_calc_precision 234s Target id: _space_group.multiplicity 234s Target id: _atom_sites_cartn_transform.matrix 234s Target id: _cell.volume 234s Found explicit loop category alias: c for cell 234s Target id: _atom_site.tensor_beta 234s Found explicit loop category alias: a for atom_site 234s Target id: _reflns.limit_min 234s Found explicit loop category alias: t for reflns 234s Target id: _atom_type_scat.dispersion_real 234s Found explicit loop category alias: q for atom_type_scat 234s Target id: _atom_type_scat.hi_ang_fox_coeffs 234s Found explicit loop category alias: t for atom_type_scat 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: _model_site.fract_xyz 234s Found explicit loop category alias: m for model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _exptl_crystal_face.hkl 234s Found explicit loop category alias: f for exptl_crystal_face 234s Target id: _atom_sites_cartn_transform.vector 234s Target id: _cell.reciprocal_vector_c 234s Found explicit loop category alias: c for cell 234s Target id: _refln.f_calc 234s Target id: _cell.metric_tensor 234s Found explicit loop category alias: c for cell 234s Target id: _atom_sites_cartn_transform.mat_13 234s Target id: _display_colour.rgb 234s Found explicit loop category alias: c for display_colour 234s Target id: _diffrn_refln.hkl 234s Found explicit loop category alias: a for diffrn_refln 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: _diffrn_orient_matrix.ubij 234s Found explicit loop category alias: o for diffrn_orient_matrix 234s Target id: _atom_sites_fract_transform.vector 234s Found explicit loop category alias: t for atom_sites_fract_transform 234s Target id: _model_site.adp_matrix_beta 234s Found explicit loop category alias: m for model_site 234s Set sub_subject to atom_site 234s Set sub_subject to space_group_symop 234s Target id: _atom_type.number_in_cell 234s Found explicit loop category alias: t for atom_type 234s Target id: _refine_diff.density_max 234s Target id: _model_site.type_symbol 234s Target id: _refln.d_spacing 234s Target id: _exptl_crystal.density_diffrn 234s Target id: _atom_sites_cartn_transform.mat_11 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: _cell.reciprocal_orthogonal_matrix 234s Target id: _space_group_symop.rt 234s Target id: _reflns.limit_max 234s Found explicit loop category alias: t for reflns 234s Target id: _atom_type_scat.dispersion_imag 234s Found explicit loop category alias: q for atom_type_scat 234s Target id: _cell.reciprocal_metric_tensor 234s Found explicit loop category alias: c for cell 234s Target id: _atom_sites_cartn_transform.mat_21 234s Target id: _refln.intensity_calc 234s Target id: _cell.reciprocal_angle_gamma 234s Found explicit loop category alias: c for cell 234s Target id: _refln.phase_calc 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: _exptl_crystal.colour 234s Target id: _diffrn_standard_refln.hkl 234s Found explicit loop category alias: d for diffrn_standard_refln 234s Target id: _refine_ls.r_factor_all 234s Target id: _atom_sites_fract_transform.matrix 234s Found explicit loop category alias: a for atom_sites_fract_transform 234s Target id: _atom_type.radius_contact 234s Target id: _space_group_symop.id 234s Target id: _refln.b_calc 234s Target id: _refine_diff.density_rms 234s Target id: _cell.orthogonal_matrix 234s Found explicit loop category alias: c for cell 234s Target id: _cell.vector_c 234s Target id: _diffrn_reflns_transf_matrix.tij 234s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 234s Target id: _atom_site.cartn_xyz 234s Found explicit loop category alias: a for atom_site 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: _diffrn_reflns.limit_max 234s Found explicit loop category alias: t for diffrn_reflns 234s Target id: _refln.b_meas 234s Target id: _cell.convert_uij_to_betaij 234s Found explicit loop category alias: c for cell 234s Target id: _cell.vector_a 234s Target id: _atom_site_aniso.type_symbol 234s Target id: _atom_type_scat.cromer_mann_coeffs 234s Found explicit loop category alias: t for atom_type_scat 234s Target id: geom_contact 234s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 234s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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_sites_cartn_transform.mat_32 234s Target id: _atom_site.type_symbol 234s Target id: _refln.a_meas 234s Target id: _cell.atomic_mass 234s Target id: _refln.f_meas_su 234s Target id: _cell.convert_uiso_to_uij 234s Found explicit loop category alias: c for cell 234s Target id: _cell.reciprocal_angle_beta 234s Found explicit loop category alias: c for cell 234s Target id: _atom_site.fract_xyz 234s Found explicit loop category alias: a for atom_site 234s Target id: _atom_site.site_symmetry_multiplicity 234s Found explicit loop category alias: a for atom_site 234s Target id: _atom_type.key 234s Target id: _space_group_symop.t 234s Target id: _space_group.crystal_system 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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: _atom_site_aniso.matrix_u 234s Found explicit loop category alias: a for atom_site_aniso 234s Target id: _cell.reciprocal_length_a 234s Target id: _refln.f_squared_calc 234s Target id: _space_group_symop.r 234s Target id: _cell.reciprocal_length_b 234s Target id: _refln.a_calc 234s Target id: _atom_type_scat.dispersion 234s Found explicit loop category alias: s for atom_type_scat 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.vector_b 234s Target id: geom_torsion 234s Syntax error at position 1410, line 108031 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 234s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 234s r = errorfunc(token) 234s ^^^^^^^^^^^^^^^^ 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: _atom_sites_cartn_transform.mat_33 234s Target id: _cell.reciprocal_length_c 234s Target id: _atom_sites_cartn_transform.mat_23 234s Target id: _diffrn_orient_refln.hkl 234s Found explicit loop category alias: a for diffrn_orient_refln 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_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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 %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_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: _refln.f_squared_meas 234s Target id: _atom_sites_cartn_transform.mat_12 234s Target id: _cell_measurement_refln.hkl 234s Found explicit loop category alias: c for cell_measurement_refln 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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 236s . 236s Target id: _refln.f_meas 236s Target id: _cell.reciprocal_angle_alpha 236s Found explicit loop category alias: c for cell 236s Target id: _refln.f_squared_meas_su 236s Target id: _space_group_symop.seitz_matrix 236s Target id: _exptl_crystal.f_000 236s Target id: _refln.form_factor_table 236s Found explicit loop category alias: r for refln 236s Target id: _model_site.adp_eigen_system 236s Target id: _model_site.radius_contact 236s Found explicit loop category alias: m for model_site 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_type 236s Target id: _atom_sites_cartn_transform.mat_31 236s Target id: _cell.reciprocal_vector_a 236s Found explicit loop category alias: c for cell 236s Target id: _geom_hbond.distance_ha 236s Found explicit loop category alias: g for geom_hbond 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s 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 }"] 236s 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 }'] 236s 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 }"] 236s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 236s 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 }'] 236s 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 }"] 236s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 236s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 236s def SymKey (s,ciffile): 236s if s=='.': 236s n = 1 236s 236s else: 236s n = int( s[0]) 236s 236s SymKey = n 236s 236s 236s return SymKey 236s 236s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 236s def SeitzFromJones (j,ciffile): 236s joneschrs = "123456xyz/,+- " 236s 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') 236s 236s axis = 0 236s 236s sign = 1 236s 236s inum = 0 236s 236s for i in range(0,numpy.subtract(len( j),1)+1,1): 236s c = j[i] 236s if c not in joneschrs: 236s print( 'illegal char in symmetry xyz') 236s 236s 236s if c==' ': 236s continue 236s 236s 236s if c==',': 236s axis = drel_runtime.aug_add(axis,1) 236s inum = 0 236s 236s sign = 1 236s 236s 236s elif c=='+': 236s sign = drel_runtime.drel_dot(+1,1) 236s 236s elif c=='-': 236s sign = drel_runtime.drel_dot(-1,1) 236s 236s elif c=='x': 236s s[axis,0] = sign 236s 236s elif c=='y': 236s s[axis,1] = sign 236s 236s elif c=='z': 236s s[axis,2] = sign 236s 236s else: 236s if inum==0: 236s m = int( c) 236s 236s if inum==1 and c!='/': 236s print( 'illegal num in symmetry xyz') 236s 236s 236s if inum==2: 236s n = int( c) 236s if n==5: 236s print( 'illegal translation in symmetry xyz') 236s 236s 236s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 236s 236s sign = 1 236s 236s 236s 236s inum = drel_runtime.aug_add(inum,1) 236s 236s 236s 236s 236s 236s SeitzFromJones = s 236s 236s 236s return SeitzFromJones 236s 236s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 236s def Symop (n,t,ciffile): 236s d = drel_runtime.drel_add(t,5) 236s 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])) 236s 236s 236s return Symop 236s 236s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 236s def AtomType (s,ciffile): 236s m = len( s) 236s n = 1 236s 236s if m>1 and s[1] not in '0123456789': 236s n = 2 236s 236s 236s if m>2 and s[2] in '+-': 236s n = 3 236s 236s 236s if m>3 and s[3] in '+-': 236s n = 4 236s 236s 236s AtomType = s[0:n] 236s 236s 236s return AtomType 236s 236s Set sub_subject to space_group_symop 236s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 236s def SymEquiv (c,x,ciffile): 236s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 236s 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)) 236s 236s 236s return SymEquiv 236s 236s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 236s def SymLat (s,ciffile): 236s if s[0]==' ': 236s v = StarList([5,5,5]) 236s 236s else: 236s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 236s 236s SymLat = numpy.subtract(v,5) 236s 236s 236s return SymLat 236s 236s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 236s def Closest (v,w,ciffile): 236s d = numpy.subtract(v,w) 236s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 236s 236s Closest = list( [drel_runtime.drel_add(v,t),t]) 236s 236s 236s return Closest 236s 236s CIF_CORE3.0.06 is a DDLm dictionary 236s Import mode All applied to following frames 237s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 237s TEMPL_ATTR1.4.08 is a DDLm dictionary 237s Import mode All applied to following frames 237s [] 237s Loopable cats:[] 237s Expansion list:{} 237s Expansion cat/obj values: {} 237s Keys for categories{} 237s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 237s COM_VAL1.4.05 is a DDLm dictionary 237s Import mode All applied to following frames 237s [] 237s Loopable cats:[] 237s Expansion list:{} 237s Expansion cat/obj values: {} 237s Keys for categories{} 237s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 237s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 237s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 237s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 237s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 237s Doing full dictionary initialisation 237s Target id: _reflns_shell.d_res_limits 237s Found explicit loop category alias: s for reflns_shell 237s Target id: _cell.reciprocal_vector_b 237s Found explicit loop category alias: c for cell 237s Target id: _refine_diff.density_min 237s Target id: _geom_angle.value 237s Found explicit loop category alias: a for geom_angle 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _refine_ls.f_calc_precision 237s Target id: _space_group.multiplicity 237s Target id: _atom_sites_cartn_transform.matrix 237s Target id: _cell.volume 237s Found explicit loop category alias: c for cell 237s Target id: _atom_site.tensor_beta 237s Found explicit loop category alias: a for atom_site 237s Target id: _reflns.limit_min 237s Found explicit loop category alias: t for reflns 237s Target id: _atom_type_scat.dispersion_real 237s Found explicit loop category alias: q for atom_type_scat 237s Target id: _atom_type_scat.hi_ang_fox_coeffs 237s Found explicit loop category alias: t for atom_type_scat 237s Target id: _model_site.radius_bond 237s Found explicit loop category alias: m for model_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_type 237s Target id: _model_site.fract_xyz 237s Found explicit loop category alias: m for model_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _exptl_crystal_face.hkl 237s Found explicit loop category alias: f for exptl_crystal_face 237s Target id: _atom_sites_cartn_transform.vector 237s Target id: _cell.reciprocal_vector_c 237s Found explicit loop category alias: c for cell 237s Target id: _refln.f_calc 237s Target id: _cell.metric_tensor 237s Found explicit loop category alias: c for cell 237s Target id: _atom_sites_cartn_transform.mat_13 237s Target id: _display_colour.rgb 237s Found explicit loop category alias: c for display_colour 237s Target id: _diffrn_refln.hkl 237s Found explicit loop category alias: a for diffrn_refln 237s Target id: _geom_hbond.distance_da 237s Found explicit loop category alias: g for geom_hbond 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _diffrn_orient_matrix.ubij 237s Found explicit loop category alias: o for diffrn_orient_matrix 237s Target id: _atom_sites_fract_transform.vector 237s Found explicit loop category alias: t for atom_sites_fract_transform 237s Target id: _model_site.adp_matrix_beta 237s Found explicit loop category alias: m for model_site 237s Set sub_subject to atom_site 237s Set sub_subject to space_group_symop 237s Target id: _atom_type.number_in_cell 237s Found explicit loop category alias: t for atom_type 237s Target id: _refine_diff.density_max 237s Target id: _model_site.type_symbol 237s Target id: _refln.d_spacing 237s Target id: _exptl_crystal.density_diffrn 237s Target id: _atom_sites_cartn_transform.mat_11 237s Target id: _geom_bond.distance 237s Found explicit loop category alias: b for geom_bond 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _cell.reciprocal_orthogonal_matrix 237s Target id: _space_group_symop.rt 237s Target id: _reflns.limit_max 237s Found explicit loop category alias: t for reflns 237s Target id: _atom_type_scat.dispersion_imag 237s Found explicit loop category alias: q for atom_type_scat 237s Target id: _cell.reciprocal_metric_tensor 237s Found explicit loop category alias: c for cell 237s Target id: _atom_sites_cartn_transform.mat_21 237s Target id: _refln.intensity_calc 237s Target id: _cell.reciprocal_angle_gamma 237s Found explicit loop category alias: c for cell 237s Target id: _refln.phase_calc 237s Target id: _refln.f_complex 237s Found explicit loop category alias: r for refln 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_type_scat 237s Target id: _exptl_crystal.colour 237s Target id: _diffrn_standard_refln.hkl 237s Found explicit loop category alias: d for diffrn_standard_refln 237s Target id: _refine_ls.r_factor_all 237s Target id: _atom_sites_fract_transform.matrix 237s Found explicit loop category alias: a for atom_sites_fract_transform 237s Target id: _atom_type.radius_contact 237s Target id: _space_group_symop.id 237s Target id: _refln.b_calc 237s Target id: _refine_diff.density_rms 237s Target id: _cell.orthogonal_matrix 237s Found explicit loop category alias: c for cell 237s Target id: _cell.vector_c 237s Target id: _diffrn_reflns_transf_matrix.tij 237s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 237s Target id: _atom_site.cartn_xyz 237s Found explicit loop category alias: a for atom_site 237s Target id: _geom_hbond.distance_dh 237s Found explicit loop category alias: g for geom_hbond 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _diffrn_reflns.limit_max 237s Found explicit loop category alias: t for diffrn_reflns 237s Target id: _refln.b_meas 237s Target id: _cell.convert_uij_to_betaij 237s Found explicit loop category alias: c for cell 237s Target id: _cell.vector_a 237s Target id: _atom_site_aniso.type_symbol 237s Target id: _atom_type_scat.cromer_mann_coeffs 237s Found explicit loop category alias: t for atom_type_scat 237s Target id: geom_contact 237s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 237s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range1 = range(len(ciffile[__pycitems[0]])) 237s for __pi1 in __loop_range1: 237s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 237s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 237s 237s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range2 = range(len(ciffile[__pycitems[0]])) 237s for __pi2 in __loop_range2: 237s if ciffile["_model_site.symop"][__pi2]!='1_555': 237s continue 237s 237s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 237s 237s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 237s 237s label = ciffile["_model_site.label"][__pi2] 237s 237s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_space_group_symop.id'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range3 = range(len(ciffile[__pycitems[0]])) 237s for ns in __loop_range3: 237s 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]) 237s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 237s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 237s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 237s tran = list( StarList([i,j,k])) 237s bxyz = drel_runtime.drel_add(axyz,tran) 237s 237s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 237s 237s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 237s 237s if dradc: 237s continue 237s 237s 237s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 237s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 237s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 237s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 237s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 237s 237s 237s 237s 237s 237s 237s 237s 237s 237s 237s 237s 237s Target id: _atom_sites_cartn_transform.mat_32 237s Target id: _atom_site.type_symbol 237s Target id: _refln.a_meas 237s Target id: _cell.atomic_mass 237s Target id: _refln.f_meas_su 237s Target id: _cell.convert_uiso_to_uij 237s Found explicit loop category alias: c for cell 237s Target id: _cell.reciprocal_angle_beta 237s Found explicit loop category alias: c for cell 237s Target id: _atom_site.fract_xyz 237s Found explicit loop category alias: a for atom_site 237s Target id: _atom_site.site_symmetry_multiplicity 237s Found explicit loop category alias: a for atom_site 237s Target id: _atom_type.key 237s Target id: _space_group_symop.t 237s Target id: _space_group.crystal_system 237s Target id: geom_bond 237s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 237s dmin = ciffile['_geom.bond_distance_min'] 237s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range1 = range(len(ciffile[__pycitems[0]])) 237s for i in __loop_range1: 237s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 237s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range2 = range(len(ciffile[__pycitems[0]])) 237s for j in __loop_range2: 237s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 237s continue 237s 237s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 237s 237s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 237s continue 237s 237s 237s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 237s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 237s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 237s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 237s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 237s 237s 237s 237s 237s 237s 237s Target id: _atom_site_aniso.matrix_u 237s Found explicit loop category alias: a for atom_site_aniso 237s Target id: _cell.reciprocal_length_a 237s Target id: _refln.f_squared_calc 237s Target id: _space_group_symop.r 237s Target id: _cell.reciprocal_length_b 237s Target id: _refln.a_calc 237s Target id: _atom_type_scat.dispersion 237s Found explicit loop category alias: s for atom_type_scat 237s Target id: _geom_contact.distance 237s Found explicit loop category alias: c for geom_contact 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _cell.vector_b 237s Target id: geom_torsion 237s Syntax error at position 1410, line 114085 token =, value = 237s Surrounding text: .atom_site_label_1 = m1.label 237s .atom_site_label_2 *= m2.label 237s .atom_site_label_3 = m3.label 237s 237s Syntax error in method for geom_torsion; leaving as is 237s ("", 'SyntaxError()') 237s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 237s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 237s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 237s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 237s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 237s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 237s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 237s tok = call_errorfunc(self.errorfunc, errtoken, self) 237s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 237s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 237s r = errorfunc(token) 237s ^^^^^^^^^^^^^^^^ 237s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 237s raise SyntaxError 237s None 237s Target id: _atom_sites_cartn_transform.mat_33 237s Target id: _cell.reciprocal_length_c 237s Target id: _atom_sites_cartn_transform.mat_23 237s Target id: _diffrn_orient_refln.hkl 237s Found explicit loop category alias: a for diffrn_orient_refln 237s Target id: model_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_type 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_type 237s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 237s atomlist = list() 237s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_atom_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range1 = range(len(ciffile[__pycitems[0]])) 237s for __pi1 in __loop_range1: 237s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 237s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 237s 237s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 237s 237s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 237s 237s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 237s 237s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 237s 237s 237s molelist = list() 237s dmin = ciffile['_geom.bond_distance_min'] 237s m = 0 237s n = 0 237s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 237s if m1!=0: 237s continue 237s 237s m = drel_runtime.aug_add(m,1) 237s 237s n = drel_runtime.aug_add(n,1) 237s 237s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 237s 237s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 237s 237s while True: 237s connect = "no" 237s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 237s if m2!=m: 237s continue 237s 237s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 237s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 237s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_space_group_symop.id'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range2 = range(len(ciffile[__pycitems[0]])) 237s for ns in __loop_range2: 237s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 237s bxyz,tran = Closest( axyz,a2,ciffile) 237s 237s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 237s 237s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 237s 237s if d>dmin and d %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_atom_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range1 = range(len(ciffile[__pycitems[0]])) 237s for __pi1 in __loop_range1: 237s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 237s if type not in typelist: 237s typelist = drel_runtime.aug_append(typelist,type) 237s 237s 237s 237s for type in copy(typelist): 237s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 237s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 237s 237s 237s 237s Target id: _geom_hbond.angle_dha 237s Found explicit loop category alias: a for geom_hbond 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _refln.f_squared_meas 237s Target id: _atom_sites_cartn_transform.mat_12 237s Target id: _cell_measurement_refln.hkl 237s Found explicit loop category alias: c for cell_measurement_refln 237s Target id: geom_angle 237s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 237s dmin = ciffile['_geom.bond_distance_min'] 237s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range1 = range(len(ciffile[__pycitems[0]])) 237s for i in __loop_range1: 237s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 237s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range2 = range(len(ciffile[__pycitems[0]])) 237s for j in __loop_range2: 237s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 237s continue 237s 237s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 237s 237s d1 = numpy.linalg.norm( v1) 237s 237s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 237s continue 237s 237s 237s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 237s 237s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range3 = range(len(ciffile[__pycitems[0]])) 237s __loop_range3 = [a for a in __loop_range3 if a > j] 237s for k in __loop_range3: 237s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 237s continue 237s 237s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 237s 237s d2 = numpy.linalg.norm( v2) 237s 237s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 237s continue 237s 237s 237s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 237s 237s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 237s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 237s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 237s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 237s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 237s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 237s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 237s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 237s 237s 237s 237s 237s 237s 237s 239s . 239s Target id: _refln.f_meas 239s Target id: _cell.reciprocal_angle_alpha 239s Found explicit loop category alias: c for cell 239s Target id: _refln.f_squared_meas_su 239s Target id: _space_group_symop.seitz_matrix 239s Target id: _exptl_crystal.f_000 239s Target id: _refln.form_factor_table 239s Found explicit loop category alias: r for refln 239s Target id: _model_site.adp_eigen_system 239s Target id: _model_site.radius_contact 239s Found explicit loop category alias: m for model_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_type 239s Target id: _atom_sites_cartn_transform.mat_31 239s Target id: _cell.reciprocal_vector_a 239s Found explicit loop category alias: c for cell 239s Target id: _geom_hbond.distance_ha 239s Found explicit loop category alias: g for geom_hbond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s 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 }"] 239s 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 }'] 239s 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 }"] 239s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 239s 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 }'] 239s 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 }"] 239s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 239s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 239s def SymKey (s,ciffile): 239s if s=='.': 239s n = 1 239s 239s else: 239s n = int( s[0]) 239s 239s SymKey = n 239s 239s 239s return SymKey 239s 239s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 239s def SeitzFromJones (j,ciffile): 239s joneschrs = "123456xyz/,+- " 239s 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') 239s 239s axis = 0 239s 239s sign = 1 239s 239s inum = 0 239s 239s for i in range(0,numpy.subtract(len( j),1)+1,1): 239s c = j[i] 239s if c not in joneschrs: 239s print( 'illegal char in symmetry xyz') 239s 239s 239s if c==' ': 239s continue 239s 239s 239s if c==',': 239s axis = drel_runtime.aug_add(axis,1) 239s inum = 0 239s 239s sign = 1 239s 239s 239s elif c=='+': 239s sign = drel_runtime.drel_dot(+1,1) 239s 239s elif c=='-': 239s sign = drel_runtime.drel_dot(-1,1) 239s 239s elif c=='x': 239s s[axis,0] = sign 239s 239s elif c=='y': 239s s[axis,1] = sign 239s 239s elif c=='z': 239s s[axis,2] = sign 239s 239s else: 239s if inum==0: 239s m = int( c) 239s 239s if inum==1 and c!='/': 239s print( 'illegal num in symmetry xyz') 239s 239s 239s if inum==2: 239s n = int( c) 239s if n==5: 239s print( 'illegal translation in symmetry xyz') 239s 239s 239s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 239s 239s sign = 1 239s 239s 239s 239s inum = drel_runtime.aug_add(inum,1) 239s 239s 239s 239s 239s 239s SeitzFromJones = s 239s 239s 239s return SeitzFromJones 239s 239s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 239s def Symop (n,t,ciffile): 239s d = drel_runtime.drel_add(t,5) 239s 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])) 239s 239s 239s return Symop 239s 239s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 239s def AtomType (s,ciffile): 239s m = len( s) 239s n = 1 239s 239s if m>1 and s[1] not in '0123456789': 239s n = 2 239s 239s 239s if m>2 and s[2] in '+-': 239s n = 3 239s 239s 239s if m>3 and s[3] in '+-': 239s n = 4 239s 239s 239s AtomType = s[0:n] 239s 239s 239s return AtomType 239s 239s Set sub_subject to space_group_symop 239s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 239s def SymEquiv (c,x,ciffile): 239s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 239s 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)) 239s 239s 239s return SymEquiv 239s 239s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 239s def SymLat (s,ciffile): 239s if s[0]==' ': 239s v = StarList([5,5,5]) 239s 239s else: 239s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 239s 239s SymLat = numpy.subtract(v,5) 239s 239s 239s return SymLat 239s 239s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 239s def Closest (v,w,ciffile): 239s d = numpy.subtract(v,w) 239s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 239s 239s Closest = list( [drel_runtime.drel_add(v,t),t]) 239s 239s 239s return Closest 239s 239s CIF_CORE3.0.06 is a DDLm dictionary 239s Import mode All applied to following frames 240s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 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.yR52m6/build.xeA/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.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 240s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 240s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 240s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 240s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 240s Doing full dictionary initialisation 240s Target id: _reflns_shell.d_res_limits 240s Found explicit loop category alias: s for reflns_shell 240s Target id: _cell.reciprocal_vector_b 240s Found explicit loop category alias: c for cell 240s Target id: _refine_diff.density_min 240s Target id: _geom_angle.value 240s Found explicit loop category alias: a for geom_angle 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _refine_ls.f_calc_precision 240s Target id: _space_group.multiplicity 240s Target id: _atom_sites_cartn_transform.matrix 240s Target id: _cell.volume 240s Found explicit loop category alias: c for cell 240s Target id: _atom_site.tensor_beta 240s Found explicit loop category alias: a for atom_site 240s Target id: _reflns.limit_min 240s Found explicit loop category alias: t for reflns 240s Target id: _atom_type_scat.dispersion_real 240s Found explicit loop category alias: q for atom_type_scat 240s Target id: _atom_type_scat.hi_ang_fox_coeffs 240s Found explicit loop category alias: t for atom_type_scat 240s Target id: _model_site.radius_bond 240s Found explicit loop category alias: m for model_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_type 240s Target id: _model_site.fract_xyz 240s Found explicit loop category alias: m for model_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _exptl_crystal_face.hkl 240s Found explicit loop category alias: f for exptl_crystal_face 240s Target id: _atom_sites_cartn_transform.vector 240s Target id: _cell.reciprocal_vector_c 240s Found explicit loop category alias: c for cell 240s Target id: _refln.f_calc 240s Target id: _cell.metric_tensor 240s Found explicit loop category alias: c for cell 240s Target id: _atom_sites_cartn_transform.mat_13 240s Target id: _display_colour.rgb 240s Found explicit loop category alias: c for display_colour 240s Target id: _diffrn_refln.hkl 240s Found explicit loop category alias: a for diffrn_refln 240s Target id: _geom_hbond.distance_da 240s Found explicit loop category alias: g for geom_hbond 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _diffrn_orient_matrix.ubij 240s Found explicit loop category alias: o for diffrn_orient_matrix 240s Target id: _atom_sites_fract_transform.vector 240s Found explicit loop category alias: t for atom_sites_fract_transform 240s Target id: _model_site.adp_matrix_beta 240s Found explicit loop category alias: m for model_site 240s Set sub_subject to atom_site 240s Set sub_subject to space_group_symop 240s Target id: _atom_type.number_in_cell 240s Found explicit loop category alias: t for atom_type 240s Target id: _refine_diff.density_max 240s Target id: _model_site.type_symbol 240s Target id: _refln.d_spacing 240s Target id: _exptl_crystal.density_diffrn 240s Target id: _atom_sites_cartn_transform.mat_11 240s Target id: _geom_bond.distance 240s Found explicit loop category alias: b for geom_bond 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _cell.reciprocal_orthogonal_matrix 240s Target id: _space_group_symop.rt 240s Target id: _reflns.limit_max 240s Found explicit loop category alias: t for reflns 240s Target id: _atom_type_scat.dispersion_imag 240s Found explicit loop category alias: q for atom_type_scat 240s Target id: _cell.reciprocal_metric_tensor 240s Found explicit loop category alias: c for cell 240s Target id: _atom_sites_cartn_transform.mat_21 240s Target id: _refln.intensity_calc 240s Target id: _cell.reciprocal_angle_gamma 240s Found explicit loop category alias: c for cell 240s Target id: _refln.phase_calc 240s Target id: _refln.f_complex 240s Found explicit loop category alias: r for refln 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_type_scat 240s Target id: _exptl_crystal.colour 240s Target id: _diffrn_standard_refln.hkl 240s Found explicit loop category alias: d for diffrn_standard_refln 240s Target id: _refine_ls.r_factor_all 240s Target id: _atom_sites_fract_transform.matrix 240s Found explicit loop category alias: a for atom_sites_fract_transform 240s Target id: _atom_type.radius_contact 240s Target id: _space_group_symop.id 240s Target id: _refln.b_calc 240s Target id: _refine_diff.density_rms 240s Target id: _cell.orthogonal_matrix 240s Found explicit loop category alias: c for cell 240s Target id: _cell.vector_c 240s Target id: _diffrn_reflns_transf_matrix.tij 240s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 240s Target id: _atom_site.cartn_xyz 240s Found explicit loop category alias: a for atom_site 240s Target id: _geom_hbond.distance_dh 240s Found explicit loop category alias: g for geom_hbond 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _diffrn_reflns.limit_max 240s Found explicit loop category alias: t for diffrn_reflns 240s Target id: _refln.b_meas 240s Target id: _cell.convert_uij_to_betaij 240s Found explicit loop category alias: c for cell 240s Target id: _cell.vector_a 240s Target id: _atom_site_aniso.type_symbol 240s Target id: _atom_type_scat.cromer_mann_coeffs 240s Found explicit loop category alias: t for atom_type_scat 240s Target id: geom_contact 240s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 240s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range1 = range(len(ciffile[__pycitems[0]])) 240s for __pi1 in __loop_range1: 240s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 240s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 240s 240s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range2 = range(len(ciffile[__pycitems[0]])) 240s for __pi2 in __loop_range2: 240s if ciffile["_model_site.symop"][__pi2]!='1_555': 240s continue 240s 240s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 240s 240s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 240s 240s label = ciffile["_model_site.label"][__pi2] 240s 240s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_space_group_symop.id'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range3 = range(len(ciffile[__pycitems[0]])) 240s for ns in __loop_range3: 240s 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]) 240s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 240s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 240s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 240s tran = list( StarList([i,j,k])) 240s bxyz = drel_runtime.drel_add(axyz,tran) 240s 240s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 240s 240s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 240s 240s if dradc: 240s continue 240s 240s 240s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 240s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 240s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 240s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 240s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 240s 240s 240s 240s 240s 240s 240s 240s 240s 240s 240s 240s 240s Target id: _atom_sites_cartn_transform.mat_32 240s Target id: _atom_site.type_symbol 240s Target id: _refln.a_meas 240s Target id: _cell.atomic_mass 240s Target id: _refln.f_meas_su 240s Target id: _cell.convert_uiso_to_uij 240s Found explicit loop category alias: c for cell 240s Target id: _cell.reciprocal_angle_beta 240s Found explicit loop category alias: c for cell 240s Target id: _atom_site.fract_xyz 240s Found explicit loop category alias: a for atom_site 240s Target id: _atom_site.site_symmetry_multiplicity 240s Found explicit loop category alias: a for atom_site 240s Target id: _atom_type.key 240s Target id: _space_group_symop.t 240s Target id: _space_group.crystal_system 240s Target id: geom_bond 240s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 240s dmin = ciffile['_geom.bond_distance_min'] 240s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range1 = range(len(ciffile[__pycitems[0]])) 240s for i in __loop_range1: 240s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 240s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range2 = range(len(ciffile[__pycitems[0]])) 240s for j in __loop_range2: 240s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 240s continue 240s 240s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 240s 240s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 240s continue 240s 240s 240s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 240s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 240s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 240s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 240s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 240s 240s 240s 240s 240s 240s 240s Target id: _atom_site_aniso.matrix_u 240s Found explicit loop category alias: a for atom_site_aniso 240s Target id: _cell.reciprocal_length_a 240s Target id: _refln.f_squared_calc 240s Target id: _space_group_symop.r 240s Target id: _cell.reciprocal_length_b 240s Target id: _refln.a_calc 240s Target id: _atom_type_scat.dispersion 240s Found explicit loop category alias: s for atom_type_scat 240s Target id: _geom_contact.distance 240s Found explicit loop category alias: c for geom_contact 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _cell.vector_b 240s Target id: geom_torsion 240s Syntax error at position 1410, line 120139 token =, value = 240s Surrounding text: .atom_site_label_1 = m1.label 240s .atom_site_label_2 *= m2.label 240s .atom_site_label_3 = m3.label 240s 240s Syntax error in method for geom_torsion; leaving as is 240s ("", 'SyntaxError()') 240s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 240s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 240s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 240s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 240s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 240s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 240s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 240s tok = call_errorfunc(self.errorfunc, errtoken, self) 240s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 240s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 240s r = errorfunc(token) 240s ^^^^^^^^^^^^^^^^ 240s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 240s raise SyntaxError 240s None 240s Target id: _atom_sites_cartn_transform.mat_33 240s Target id: _cell.reciprocal_length_c 240s Target id: _atom_sites_cartn_transform.mat_23 240s Target id: _diffrn_orient_refln.hkl 240s Found explicit loop category alias: a for diffrn_orient_refln 240s Target id: model_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_type 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_type 240s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 240s atomlist = list() 240s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_atom_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range1 = range(len(ciffile[__pycitems[0]])) 240s for __pi1 in __loop_range1: 240s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 240s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 240s 240s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 240s 240s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 240s 240s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 240s 240s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 240s 240s 240s molelist = list() 240s dmin = ciffile['_geom.bond_distance_min'] 240s m = 0 240s n = 0 240s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 240s if m1!=0: 240s continue 240s 240s m = drel_runtime.aug_add(m,1) 240s 240s n = drel_runtime.aug_add(n,1) 240s 240s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 240s 240s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 240s 240s while True: 240s connect = "no" 240s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 240s if m2!=m: 240s continue 240s 240s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 240s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 240s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_space_group_symop.id'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range2 = range(len(ciffile[__pycitems[0]])) 240s for ns in __loop_range2: 240s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 240s bxyz,tran = Closest( axyz,a2,ciffile) 240s 240s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 240s 240s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 240s 240s if d>dmin and d %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_atom_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range1 = range(len(ciffile[__pycitems[0]])) 240s for __pi1 in __loop_range1: 240s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 240s if type not in typelist: 240s typelist = drel_runtime.aug_append(typelist,type) 240s 240s 240s 240s for type in copy(typelist): 240s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 240s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 240s 240s 240s 240s Target id: _geom_hbond.angle_dha 240s Found explicit loop category alias: a for geom_hbond 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _refln.f_squared_meas 240s Target id: _atom_sites_cartn_transform.mat_12 240s Target id: _cell_measurement_refln.hkl 240s Found explicit loop category alias: c for cell_measurement_refln 240s Target id: geom_angle 240s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 240s dmin = ciffile['_geom.bond_distance_min'] 240s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range1 = range(len(ciffile[__pycitems[0]])) 240s for i in __loop_range1: 240s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 240s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range2 = range(len(ciffile[__pycitems[0]])) 240s for j in __loop_range2: 240s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 240s continue 240s 240s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 240s 240s d1 = numpy.linalg.norm( v1) 240s 240s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 240s continue 240s 240s 240s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 240s 240s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range3 = range(len(ciffile[__pycitems[0]])) 240s __loop_range3 = [a for a in __loop_range3 if a > j] 240s for k in __loop_range3: 240s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 240s continue 240s 240s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 240s 240s d2 = numpy.linalg.norm( v2) 240s 240s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 240s continue 240s 240s 240s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 240s 240s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 240s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 240s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 240s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 240s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 240s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 240s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 240s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 240s 240s 240s 240s 240s 240s 240s 241s 241s Target id: _refln.f_meas 241s Target id: _cell.reciprocal_angle_alpha 241s Found explicit loop category alias: c for cell 241s Target id: _refln.f_squared_meas_su 241s Target id: _space_group_symop.seitz_matrix 241s Target id: _exptl_crystal.f_000 241s Target id: _refln.form_factor_table 241s Found explicit loop category alias: r for refln 241s Target id: _model_site.adp_eigen_system 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_sites_cartn_transform.mat_31 241s Target id: _cell.reciprocal_vector_a 241s Found explicit loop category alias: c for cell 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 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 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 Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 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 Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 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 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 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 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 '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 _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 241s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 241s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 242s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24']. 242s Keyed packet: ['O', '0', '15.999', '12'] 242s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 242s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 242s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 242s _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'] 242s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 242s All recursive calls will set allow_defaults to False 242s Recursion watch: call stack: ['_atom_type.radius_bond'] 242s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 242s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 242s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 242s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.symbol'] 242s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 242s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 242s Turning [0.74, 0.77, 0.37] into string 242s 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']} 242s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 242s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 242s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 242s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 242s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 242s Turning [0.74, 0.77, 0.37] into string 242s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 242s CIF_CORE3.0.06 is a DDLm dictionary 242s Import mode All applied to following frames 243s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 243s TEMPL_ATTR1.4.08 is a DDLm dictionary 243s Import mode All applied to following frames 243s [] 243s Loopable cats:[] 243s Expansion list:{} 243s Expansion cat/obj values: {} 243s Keys for categories{} 243s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 243s COM_VAL1.4.05 is a DDLm dictionary 243s Import mode All applied to following frames 243s [] 243s Loopable cats:[] 243s Expansion list:{} 243s Expansion cat/obj values: {} 243s Keys for categories{} 243s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 243s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 243s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 243s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 243s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 243s Doing full dictionary initialisation 243s Target id: _reflns_shell.d_res_limits 243s Found explicit loop category alias: s for reflns_shell 243s Target id: _cell.reciprocal_vector_b 243s Found explicit loop category alias: c for cell 243s Target id: _refine_diff.density_min 243s Target id: _geom_angle.value 243s Found explicit loop category alias: a for geom_angle 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _refine_ls.f_calc_precision 243s Target id: _space_group.multiplicity 243s Target id: _atom_sites_cartn_transform.matrix 243s Target id: _cell.volume 243s Found explicit loop category alias: c for cell 243s Target id: _atom_site.tensor_beta 243s Found explicit loop category alias: a for atom_site 243s Target id: _reflns.limit_min 243s Found explicit loop category alias: t for reflns 243s Target id: _atom_type_scat.dispersion_real 243s Found explicit loop category alias: q for atom_type_scat 243s Target id: _atom_type_scat.hi_ang_fox_coeffs 243s Found explicit loop category alias: t for atom_type_scat 243s Target id: _model_site.radius_bond 243s Found explicit loop category alias: m for model_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_type 243s Target id: _model_site.fract_xyz 243s Found explicit loop category alias: m for model_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _exptl_crystal_face.hkl 243s Found explicit loop category alias: f for exptl_crystal_face 243s Target id: _atom_sites_cartn_transform.vector 243s Target id: _cell.reciprocal_vector_c 243s Found explicit loop category alias: c for cell 243s Target id: _refln.f_calc 243s Target id: _cell.metric_tensor 243s Found explicit loop category alias: c for cell 243s Target id: _atom_sites_cartn_transform.mat_13 243s Target id: _display_colour.rgb 243s Found explicit loop category alias: c for display_colour 243s Target id: _diffrn_refln.hkl 243s Found explicit loop category alias: a for diffrn_refln 243s Target id: _geom_hbond.distance_da 243s Found explicit loop category alias: g for geom_hbond 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _diffrn_orient_matrix.ubij 243s Found explicit loop category alias: o for diffrn_orient_matrix 243s Target id: _atom_sites_fract_transform.vector 243s Found explicit loop category alias: t for atom_sites_fract_transform 243s Target id: _model_site.adp_matrix_beta 243s Found explicit loop category alias: m for model_site 243s Set sub_subject to atom_site 243s Set sub_subject to space_group_symop 243s Target id: _atom_type.number_in_cell 243s Found explicit loop category alias: t for atom_type 243s Target id: _refine_diff.density_max 243s Target id: _model_site.type_symbol 243s Target id: _refln.d_spacing 243s Target id: _exptl_crystal.density_diffrn 243s Target id: _atom_sites_cartn_transform.mat_11 243s Target id: _geom_bond.distance 243s Found explicit loop category alias: b for geom_bond 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _cell.reciprocal_orthogonal_matrix 243s Target id: _space_group_symop.rt 243s Target id: _reflns.limit_max 243s Found explicit loop category alias: t for reflns 243s Target id: _atom_type_scat.dispersion_imag 243s Found explicit loop category alias: q for atom_type_scat 243s Target id: _cell.reciprocal_metric_tensor 243s Found explicit loop category alias: c for cell 243s Target id: _atom_sites_cartn_transform.mat_21 243s Target id: _refln.intensity_calc 243s Target id: _cell.reciprocal_angle_gamma 243s Found explicit loop category alias: c for cell 243s Target id: _refln.phase_calc 243s Target id: _refln.f_complex 243s Found explicit loop category alias: r for refln 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_type_scat 243s Target id: _exptl_crystal.colour 243s Target id: _diffrn_standard_refln.hkl 243s Found explicit loop category alias: d for diffrn_standard_refln 243s Target id: _refine_ls.r_factor_all 243s Target id: _atom_sites_fract_transform.matrix 243s Found explicit loop category alias: a for atom_sites_fract_transform 243s Target id: _atom_type.radius_contact 243s Target id: _space_group_symop.id 243s Target id: _refln.b_calc 243s Target id: _refine_diff.density_rms 243s Target id: _cell.orthogonal_matrix 243s Found explicit loop category alias: c for cell 243s Target id: _cell.vector_c 243s Target id: _diffrn_reflns_transf_matrix.tij 243s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 243s Target id: _atom_site.cartn_xyz 243s Found explicit loop category alias: a for atom_site 243s Target id: _geom_hbond.distance_dh 243s Found explicit loop category alias: g for geom_hbond 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _diffrn_reflns.limit_max 243s Found explicit loop category alias: t for diffrn_reflns 243s Target id: _refln.b_meas 243s Target id: _cell.convert_uij_to_betaij 243s Found explicit loop category alias: c for cell 243s Target id: _cell.vector_a 243s Target id: _atom_site_aniso.type_symbol 243s Target id: _atom_type_scat.cromer_mann_coeffs 243s Found explicit loop category alias: t for atom_type_scat 243s Target id: geom_contact 243s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 243s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range1 = range(len(ciffile[__pycitems[0]])) 243s for __pi1 in __loop_range1: 243s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 243s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 243s 243s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range2 = range(len(ciffile[__pycitems[0]])) 243s for __pi2 in __loop_range2: 243s if ciffile["_model_site.symop"][__pi2]!='1_555': 243s continue 243s 243s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 243s 243s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 243s 243s label = ciffile["_model_site.label"][__pi2] 243s 243s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_space_group_symop.id'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range3 = range(len(ciffile[__pycitems[0]])) 243s for ns in __loop_range3: 243s 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]) 243s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 243s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 243s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 243s tran = list( StarList([i,j,k])) 243s bxyz = drel_runtime.drel_add(axyz,tran) 243s 243s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 243s 243s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 243s 243s if dradc: 243s continue 243s 243s 243s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 243s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 243s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 243s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 243s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 243s 243s 243s 243s 243s 243s 243s 243s 243s 243s 243s 243s 243s Target id: _atom_sites_cartn_transform.mat_32 243s Target id: _atom_site.type_symbol 243s Target id: _refln.a_meas 243s Target id: _cell.atomic_mass 243s Target id: _refln.f_meas_su 243s Target id: _cell.convert_uiso_to_uij 243s Found explicit loop category alias: c for cell 243s Target id: _cell.reciprocal_angle_beta 243s Found explicit loop category alias: c for cell 243s Target id: _atom_site.fract_xyz 243s Found explicit loop category alias: a for atom_site 243s Target id: _atom_site.site_symmetry_multiplicity 243s Found explicit loop category alias: a for atom_site 243s Target id: _atom_type.key 243s Target id: _space_group_symop.t 243s Target id: _space_group.crystal_system 243s Target id: geom_bond 243s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 243s dmin = ciffile['_geom.bond_distance_min'] 243s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range1 = range(len(ciffile[__pycitems[0]])) 243s for i in __loop_range1: 243s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 243s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range2 = range(len(ciffile[__pycitems[0]])) 243s for j in __loop_range2: 243s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 243s continue 243s 243s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 243s 243s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 243s continue 243s 243s 243s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 243s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 243s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 243s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 243s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 243s 243s 243s 243s 243s 243s 243s Target id: _atom_site_aniso.matrix_u 243s Found explicit loop category alias: a for atom_site_aniso 243s Target id: _cell.reciprocal_length_a 243s Target id: _refln.f_squared_calc 243s Target id: _space_group_symop.r 243s Target id: _cell.reciprocal_length_b 243s Target id: _refln.a_calc 243s Target id: _atom_type_scat.dispersion 243s Found explicit loop category alias: s for atom_type_scat 243s Target id: _geom_contact.distance 243s Found explicit loop category alias: c for geom_contact 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _cell.vector_b 243s Target id: geom_torsion 243s Syntax error at position 1410, line 126193 token =, value = 243s Surrounding text: .atom_site_label_1 = m1.label 243s .atom_site_label_2 *= m2.label 243s .atom_site_label_3 = m3.label 243s 243s Syntax error in method for geom_torsion; leaving as is 243s ("", 'SyntaxError()') 243s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 243s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 243s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 243s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 243s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 243s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 243s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 243s tok = call_errorfunc(self.errorfunc, errtoken, self) 243s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 243s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 243s r = errorfunc(token) 243s ^^^^^^^^^^^^^^^^ 243s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 243s raise SyntaxError 243s None 243s Target id: _atom_sites_cartn_transform.mat_33 243s Target id: _cell.reciprocal_length_c 243s Target id: _atom_sites_cartn_transform.mat_23 243s Target id: _diffrn_orient_refln.hkl 243s Found explicit loop category alias: a for diffrn_orient_refln 243s Target id: model_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_type 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_type 243s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 243s atomlist = list() 243s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_atom_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range1 = range(len(ciffile[__pycitems[0]])) 243s for __pi1 in __loop_range1: 243s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 243s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 243s 243s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 243s 243s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 243s 243s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 243s 243s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 243s 243s 243s molelist = list() 243s dmin = ciffile['_geom.bond_distance_min'] 243s m = 0 243s n = 0 243s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 243s if m1!=0: 243s continue 243s 243s m = drel_runtime.aug_add(m,1) 243s 243s n = drel_runtime.aug_add(n,1) 243s 243s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 243s 243s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 243s 243s while True: 243s connect = "no" 243s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 243s if m2!=m: 243s continue 243s 243s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 243s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 243s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_space_group_symop.id'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range2 = range(len(ciffile[__pycitems[0]])) 243s for ns in __loop_range2: 243s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 243s bxyz,tran = Closest( axyz,a2,ciffile) 243s 243s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 243s 243s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 243s 243s if d>dmin and d %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_atom_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range1 = range(len(ciffile[__pycitems[0]])) 243s for __pi1 in __loop_range1: 243s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 243s if type not in typelist: 243s typelist = drel_runtime.aug_append(typelist,type) 243s 243s 243s 243s for type in copy(typelist): 243s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 243s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 243s 243s 243s 243s Target id: _geom_hbond.angle_dha 243s Found explicit loop category alias: a for geom_hbond 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _refln.f_squared_meas 243s Target id: _atom_sites_cartn_transform.mat_12 243s Target id: _cell_measurement_refln.hkl 243s Found explicit loop category alias: c for cell_measurement_refln 243s Target id: geom_angle 243s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 243s dmin = ciffile['_geom.bond_distance_min'] 243s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range1 = range(len(ciffile[__pycitems[0]])) 243s for i in __loop_range1: 243s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 243s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range2 = range(len(ciffile[__pycitems[0]])) 243s for j in __loop_range2: 243s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 243s continue 243s 243s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 243s 243s d1 = numpy.linalg.norm( v1) 243s 243s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 243s continue 243s 243s 243s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 243s 243s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range3 = range(len(ciffile[__pycitems[0]])) 243s __loop_range3 = [a for a in __loop_range3 if a > j] 243s for k in __loop_range3: 243s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 243s continue 243s 243s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 243s 243s d2 = numpy.linalg.norm( v2) 243s 243s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 243s continue 243s 243s 243s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 243s 243s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 243s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 243s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 243s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 243s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 243s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 243s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 243s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 243s 243s 243s 243s 243s 243s 243s 244s 244s Target id: _refln.f_meas 244s Target id: _cell.reciprocal_angle_alpha 244s Found explicit loop category alias: c for cell 244s Target id: _refln.f_squared_meas_su 244s Target id: _space_group_symop.seitz_matrix 244s Target id: _exptl_crystal.f_000 244s Target id: _refln.form_factor_table 244s Found explicit loop category alias: r for refln 244s Target id: _model_site.adp_eigen_system 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_sites_cartn_transform.mat_31 244s Target id: _cell.reciprocal_vector_a 244s Found explicit loop category alias: c for cell 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 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 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 Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 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 Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 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 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 244s 244s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 244s def Symop (n,t,ciffile): 244s d = drel_runtime.drel_add(t,5) 244s 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])) 244s 244s 244s return Symop 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 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 '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 demo_dic0.1.1 is a DDLm dictionary 244s Import mode All applied to following frames 244s [] 244s Loopable cats:['diffrn_scan', 'array_structure_list_axis', 'goniometer_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'simple_data_axis', 'diffrn_measurement_axis', 'axis', 'diffrn_scan_simple_frames', 'diffrn_scan_frame', 'diffrn_refln', 'array_structure_list', 'array_intensities', 'diffrn_detector_monolithic_element', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'array_element_size', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_detector', 'array_structure', 'detector_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'full_frame', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple', 'diffrn_scan_frame_monitor', 'simple_array_axis', 'array_data'] 244s Expansion list:{} 244s Expansion cat/obj values: {} 244s Keys for categories{'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], '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']], 'simple_array_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']]} 244s Doing full dictionary initialisation 244s Target id: _full_frame.id 244s Target id: _simple_array_axis.offset_convention2 244s Found explicit loop category alias: saa for simple_array_axis 244s Target id: _diffrn_scan.number_of_scanned_axes 244s Found explicit loop category alias: ds for diffrn_scan 244s Target id: _array_structure_list.id 244s Target id: _diffrn_scan.frame_id_start 244s Found explicit loop category alias: ds for diffrn_scan 244s Target id: simple_data_axis 244s Set sub_subject to diffrn_scan 244s Set sub_subject to full_frame 244s Set sub_subject to diffrn_scan_simple 244s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 244s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 244s for __pi1 in __loop_range1: 244s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 244s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 244s 244s frame_key = StarList([scan_id,one_frame_id]) 244s 244s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 244s 244s maxprec = 0 244s 244s __pyallitems = {'_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.direction'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 244s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 244s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 244s precedence = ciffile["_array_structure_list.precedence"][__pi2] 244s 244s maxprec = max( StarList([maxprec,precedence])) 244s 244s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 244s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 244s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 244s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 244s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 244s 244s 244s 244s 244s 244s 244s 244s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 244s __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')]}) 244s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 244s 244s 244s 244s 244s Target id: _axis.vector 244s Target id: _scan_array_data.array_data 244s Found explicit loop category alias: sad for scan_array_data 244s Set sub_subject to diffrn_scan 244s Set sub_subject to diffrn_scan_frame 244s Set sub_subject to full_frame 244s Set sub_subject to array_data 244s Target id: _axis.key 244s Target id: _diffrn_scan_simple.axis_id 244s Found explicit loop category alias: dss for diffrn_scan_simple 244s Target id: diffrn_scan_simple_frames 244s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 244s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 244s for __pi1 in __loop_range1: 244s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 244s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 244s __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)]]}) 244s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 244s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 244s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 244s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 244s __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))])]}) 244s 244s 244s 244s 244s Target id: _diffrn_scan_simple_frames.id 244s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 244s Target id: _axis.offset_convention2 244s Target id: diffrn_scan_frame 244s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 244s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 244s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 244s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 244s 244s 244s 244s Target id: _diffrn_scan_frame.key 244s Target id: _diffrn_data_frame.detector_element_key 244s Target id: _axis.vector[2] 244s Target id: _simple_array_axis.vector_convention2 244s Found explicit loop category alias: saa for simple_array_axis 244s Target id: _axis.vector[3] 244s Target id: _full_frame.frame_id 244s Target id: _axis.vector_convention2 244s Target id: _full_frame.scan_id 244s Target id: _diffrn_detector.number_of_elements 244s Found explicit loop category alias: dd for diffrn_detector 244s Target id: _diffrn_scan.number_of_detectors 244s Target id: _diffrn_detector_element.key 244s Target id: _array_structure_list_axis.id 244s Target id: _axis.vector[1] 244s Target id: _diffrn_scan_axis.key 244s Target id: scan_array_data 244s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 244s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 244s 244s 244s 244s Target id: simple_array_axis 244s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 244s seen_sets = list() 244s seen_axes = list() 244s coupled_sets = list() 244s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 244s for __pi1 in __loop_range1: 244s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 244s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 244s 244s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 244s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 244s 244s else: 244s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 244s 244s 244s 244s coupled_axes = list() 244s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 244s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 244s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 244s 244s 244s __pyallitems = {'_axis.vector_convention2', '_axis.system', '_axis.rotation', '_axis.offset_convention2', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.type', '_axis.vector[2]', '_axis.vector', '_axis.depends_on', '_axis.offset[2]', '_axis.id', '_axis.offset[1]', '_axis.vector[1]', '_axis.rotation_axis', '_axis.key', '_axis.offset[3]', '_axis.offset'} 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['_axis.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 __pi2 in __loop_range2: 244s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 244s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 244s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 244s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 244s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 244s 244s 244s 244s 244s Target id: array_data 244s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 244s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 244s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 244s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 244s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 244s 244s 244s 244s 246s Target id: _diffrn_data_frame.key. 246s Found explicit loop category alias: ddf for diffrn_data_frame 246s Target id: _diffrn_detector_monolithic_element.key 246s Target id: _axis.offset 246s All recursive calls will set allow_defaults to False 246s Recursion watch: call stack: ['_diffrn_detector.id'] 246s Aliases for _diffrn_detector.id: [] 246s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 246s Source dataname set: {'id'} 246s Target dataname set: {'number_of_elements', 'diffrn_id', 'make', 'gain_setting', 'layer_thickness', 'id', 'description', 'number_of_axes'} 246s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 246s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 246s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 246s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 246s Adding _diffrn_detector.id, found pre-existing names: [] 246s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 246s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 246s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 246s 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']} 246s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 246s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 246s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 246s Turning [1] into string 246s 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']} 246s Fixing item order for [] 246s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 246s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 246s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 246s Turning [1] into string 246s q,r = ['ADSCQ210-SN457'] , [1] 246s CIF_CORE3.0.06 is a DDLm dictionary 246s Import mode All applied to following frames 247s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 247s TEMPL_ATTR1.4.08 is a DDLm dictionary 247s Import mode All applied to following frames 247s [] 247s Loopable cats:[] 247s Expansion list:{} 247s Expansion cat/obj values: {} 247s Keys for categories{} 247s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 247s COM_VAL1.4.05 is a DDLm dictionary 247s Import mode All applied to following frames 247s [] 247s Loopable cats:[] 247s Expansion list:{} 247s Expansion cat/obj values: {} 247s Keys for categories{} 247s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 247s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 247s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 247s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 247s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 247s Doing full dictionary initialisation 247s Target id: _reflns_shell.d_res_limits 247s Found explicit loop category alias: s for reflns_shell 247s Target id: _cell.reciprocal_vector_b 247s Found explicit loop category alias: c for cell 247s Target id: _refine_diff.density_min 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: _refine_ls.f_calc_precision 247s Target id: _space_group.multiplicity 247s Target id: _atom_sites_cartn_transform.matrix 247s Target id: _cell.volume 247s Found explicit loop category alias: c for cell 247s Target id: _atom_site.tensor_beta 247s Found explicit loop category alias: a for atom_site 247s Target id: _reflns.limit_min 247s Found explicit loop category alias: t for reflns 247s Target id: _atom_type_scat.dispersion_real 247s Found explicit loop category alias: q for atom_type_scat 247s Target id: _atom_type_scat.hi_ang_fox_coeffs 247s Found explicit loop category alias: t for atom_type_scat 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: _model_site.fract_xyz 247s Found explicit loop category alias: m for model_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _exptl_crystal_face.hkl 247s Found explicit loop category alias: f for exptl_crystal_face 247s Target id: _atom_sites_cartn_transform.vector 247s Target id: _cell.reciprocal_vector_c 247s Found explicit loop category alias: c for cell 247s Target id: _refln.f_calc 247s Target id: _cell.metric_tensor 247s Found explicit loop category alias: c for cell 247s Target id: _atom_sites_cartn_transform.mat_13 247s Target id: _display_colour.rgb 247s Found explicit loop category alias: c for display_colour 247s Target id: _diffrn_refln.hkl 247s Found explicit loop category alias: a for diffrn_refln 247s Target id: _geom_hbond.distance_da 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: _diffrn_orient_matrix.ubij 247s Found explicit loop category alias: o for diffrn_orient_matrix 247s Target id: _atom_sites_fract_transform.vector 247s Found explicit loop category alias: t for atom_sites_fract_transform 247s Target id: _model_site.adp_matrix_beta 247s Found explicit loop category alias: m for model_site 247s Set sub_subject to atom_site 247s Set sub_subject to space_group_symop 247s Target id: _atom_type.number_in_cell 247s Found explicit loop category alias: t for atom_type 247s Target id: _refine_diff.density_max 247s Target id: _model_site.type_symbol 247s Target id: _refln.d_spacing 247s Target id: _exptl_crystal.density_diffrn 247s Target id: _atom_sites_cartn_transform.mat_11 247s Target id: _geom_bond.distance 247s Found explicit loop category alias: b for geom_bond 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _cell.reciprocal_orthogonal_matrix 247s Target id: _space_group_symop.rt 247s Target id: _reflns.limit_max 247s Found explicit loop category alias: t for reflns 247s Target id: _atom_type_scat.dispersion_imag 247s Found explicit loop category alias: q for atom_type_scat 247s Target id: _cell.reciprocal_metric_tensor 247s Found explicit loop category alias: c for cell 247s Target id: _atom_sites_cartn_transform.mat_21 247s Target id: _refln.intensity_calc 247s Target id: _cell.reciprocal_angle_gamma 247s Found explicit loop category alias: c for cell 247s Target id: _refln.phase_calc 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: _exptl_crystal.colour 247s Target id: _diffrn_standard_refln.hkl 247s Found explicit loop category alias: d for diffrn_standard_refln 247s Target id: _refine_ls.r_factor_all 247s Target id: _atom_sites_fract_transform.matrix 247s Found explicit loop category alias: a for atom_sites_fract_transform 247s Target id: _atom_type.radius_contact 247s Target id: _space_group_symop.id 247s Target id: _refln.b_calc 247s Target id: _refine_diff.density_rms 247s Target id: _cell.orthogonal_matrix 247s Found explicit loop category alias: c for cell 247s Target id: _cell.vector_c 247s Target id: _diffrn_reflns_transf_matrix.tij 247s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 247s Target id: _atom_site.cartn_xyz 247s Found explicit loop category alias: a for atom_site 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: _diffrn_reflns.limit_max 247s Found explicit loop category alias: t for diffrn_reflns 247s Target id: _refln.b_meas 247s Target id: _cell.convert_uij_to_betaij 247s Found explicit loop category alias: c for cell 247s Target id: _cell.vector_a 247s Target id: _atom_site_aniso.type_symbol 247s Target id: _atom_type_scat.cromer_mann_coeffs 247s Found explicit loop category alias: t for atom_type_scat 247s Target id: geom_contact 247s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 247s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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_sites_cartn_transform.mat_32 247s Target id: _atom_site.type_symbol 247s Target id: _refln.a_meas 247s Target id: _cell.atomic_mass 247s Target id: _refln.f_meas_su 247s Target id: _cell.convert_uiso_to_uij 247s Found explicit loop category alias: c for cell 247s Target id: _cell.reciprocal_angle_beta 247s Found explicit loop category alias: c for cell 247s Target id: _atom_site.fract_xyz 247s Found explicit loop category alias: a for atom_site 247s Target id: _atom_site.site_symmetry_multiplicity 247s Found explicit loop category alias: a for atom_site 247s Target id: _atom_type.key 247s Target id: _space_group_symop.t 247s Target id: _space_group.crystal_system 247s Target id: geom_bond 247s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 247s dmin = ciffile['_geom.bond_distance_min'] 247s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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 rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 247s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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 d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 247s 247s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 247s continue 247s 247s 247s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 247s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 247s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 247s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 247s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 247s 247s 247s 247s 247s 247s 247s Target id: _atom_site_aniso.matrix_u 247s Found explicit loop category alias: a for atom_site_aniso 247s Target id: _cell.reciprocal_length_a 247s Target id: _refln.f_squared_calc 247s Target id: _space_group_symop.r 247s Target id: _cell.reciprocal_length_b 247s Target id: _refln.a_calc 247s Target id: _atom_type_scat.dispersion 247s Found explicit loop category alias: s for atom_type_scat 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.vector_b 247s Target id: geom_torsion 247s Syntax error at position 1410, line 132914 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 247s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 247s r = errorfunc(token) 247s ^^^^^^^^^^^^^^^^ 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: _atom_sites_cartn_transform.mat_33 247s Target id: _cell.reciprocal_length_c 247s Target id: _atom_sites_cartn_transform.mat_23 247s Target id: _diffrn_orient_refln.hkl 247s Found explicit loop category alias: a for diffrn_orient_refln 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_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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 %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_hbond.angle_dha 247s Found explicit loop category alias: a for geom_hbond 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _refln.f_squared_meas 247s Target id: _atom_sites_cartn_transform.mat_12 247s Target id: _cell_measurement_refln.hkl 247s Found explicit loop category alias: c for cell_measurement_refln 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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 248s 248s Target id: _refln.f_meas 248s Target id: _cell.reciprocal_angle_alpha 248s Found explicit loop category alias: c for cell 248s Target id: _refln.f_squared_meas_su 248s Target id: _space_group_symop.seitz_matrix 248s Target id: _exptl_crystal.f_000 248s Target id: _refln.form_factor_table 248s Found explicit loop category alias: r for refln 248s Target id: _model_site.adp_eigen_system 248s Target id: _model_site.radius_contact 248s Found explicit loop category alias: m for model_site 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_type 248s Target id: _atom_sites_cartn_transform.mat_31 248s Target id: _cell.reciprocal_vector_a 248s Found explicit loop category alias: c for cell 248s Target id: _geom_hbond.distance_ha 248s Found explicit loop category alias: g for geom_hbond 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s 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 }"] 248s 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 }'] 248s 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 }"] 248s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 248s 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 }'] 248s 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 }"] 248s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 248s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 248s def SymKey (s,ciffile): 248s if s=='.': 248s n = 1 248s 248s else: 248s n = int( s[0]) 248s 248s SymKey = n 248s 248s 248s return SymKey 248s 248s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 248s def SeitzFromJones (j,ciffile): 248s joneschrs = "123456xyz/,+- " 248s 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') 248s 248s axis = 0 248s 248s sign = 1 248s 248s inum = 0 248s 248s for i in range(0,numpy.subtract(len( j),1)+1,1): 248s c = j[i] 248s if c not in joneschrs: 248s print( 'illegal char in symmetry xyz') 248s 248s 248s if c==' ': 248s continue 248s 248s 248s if c==',': 248s axis = drel_runtime.aug_add(axis,1) 248s inum = 0 248s 248s sign = 1 248s 248s 248s elif c=='+': 248s sign = drel_runtime.drel_dot(+1,1) 248s 248s elif c=='-': 248s sign = drel_runtime.drel_dot(-1,1) 248s 248s elif c=='x': 248s s[axis,0] = sign 248s 248s elif c=='y': 248s s[axis,1] = sign 248s 248s elif c=='z': 248s s[axis,2] = sign 248s 248s else: 248s if inum==0: 248s m = int( c) 248s 248s if inum==1 and c!='/': 248s print( 'illegal num in symmetry xyz') 248s 248s 248s if inum==2: 248s n = int( c) 248s if n==5: 248s print( 'illegal translation in symmetry xyz') 248s 248s 248s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 248s 248s sign = 1 248s 248s 248s 248s inum = drel_runtime.aug_add(inum,1) 248s 248s 248s 248s 248s 248s SeitzFromJones = s 248s 248s 248s return SeitzFromJones 248s 248s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 248s def Symop (n,t,ciffile): 248s d = drel_runtime.drel_add(t,5) 248s 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])) 248s 248s 248s return Symop 248s 248s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 248s def AtomType (s,ciffile): 248s m = len( s) 248s n = 1 248s 248s if m>1 and s[1] not in '0123456789': 248s n = 2 248s 248s 248s if m>2 and s[2] in '+-': 248s n = 3 248s 248s 248s if m>3 and s[3] in '+-': 248s n = 4 248s 248s 248s AtomType = s[0:n] 248s 248s 248s return AtomType 248s 248s Set sub_subject to space_group_symop 248s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 248s def SymEquiv (c,x,ciffile): 248s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 248s 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)) 248s 248s 248s return SymEquiv 248s 248s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 248s def SymLat (s,ciffile): 248s if s[0]==' ': 248s v = StarList([5,5,5]) 248s 248s else: 248s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 248s 248s SymLat = numpy.subtract(v,5) 248s 248s 248s return SymLat 248s 248s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 248s def Closest (v,w,ciffile): 248s d = numpy.subtract(v,w) 248s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 248s 248s Closest = list( [drel_runtime.drel_add(v,t),t]) 248s 248s 248s return Closest 248s 248s demo_dic0.1.1 is a DDLm dictionary 248s Import mode All applied to following frames 248s [] 248s Loopable cats:['diffrn_scan', 'array_structure_list_axis', 'goniometer_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'simple_data_axis', 'diffrn_measurement_axis', 'axis', 'diffrn_scan_simple_frames', 'diffrn_scan_frame', 'diffrn_refln', 'array_structure_list', 'array_intensities', 'diffrn_detector_monolithic_element', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'array_element_size', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_detector', 'array_structure', 'detector_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'full_frame', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple', 'diffrn_scan_frame_monitor', 'simple_array_axis', 'array_data'] 248s Expansion list:{} 248s Expansion cat/obj values: {} 248s Keys for categories{'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], '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']], 'simple_array_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']]} 248s Doing full dictionary initialisation 248s Target id: _full_frame.id 248s Target id: _simple_array_axis.offset_convention2 248s Found explicit loop category alias: saa for simple_array_axis 248s Target id: _diffrn_scan.number_of_scanned_axes 248s Found explicit loop category alias: ds for diffrn_scan 248s Target id: _array_structure_list.id 248s Target id: _diffrn_scan.frame_id_start 248s Found explicit loop category alias: ds for diffrn_scan 248s Target id: simple_data_axis 248s Set sub_subject to diffrn_scan 248s Set sub_subject to full_frame 248s Set sub_subject to diffrn_scan_simple 248s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 248s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_scan_array_data.scan_id'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range1 = range(len(ciffile[__pycitems[0]])) 248s for __pi1 in __loop_range1: 248s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 248s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 248s 248s frame_key = StarList([scan_id,one_frame_id]) 248s 248s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 248s 248s maxprec = 0 248s 248s __pyallitems = {'_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.direction'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_array_structure_list.array_id'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range2 = range(len(ciffile[__pycitems[0]])) 248s for __pi2 in __loop_range2: 248s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 248s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 248s precedence = ciffile["_array_structure_list.precedence"][__pi2] 248s 248s maxprec = max( StarList([maxprec,precedence])) 248s 248s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range3 = range(len(ciffile[__pycitems[0]])) 248s for __pi3 in __loop_range3: 248s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 248s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 248s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 248s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 248s 248s 248s 248s 248s 248s 248s 248s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 248s __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')]}) 248s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 248s 248s 248s 248s 248s Target id: _axis.vector 248s Target id: _scan_array_data.array_data 248s Found explicit loop category alias: sad for scan_array_data 248s Set sub_subject to diffrn_scan 248s Set sub_subject to diffrn_scan_frame 248s Set sub_subject to full_frame 248s Set sub_subject to array_data 248s Target id: _axis.key 248s Target id: _diffrn_scan_simple.axis_id 248s Found explicit loop category alias: dss for diffrn_scan_simple 248s Target id: diffrn_scan_simple_frames 248s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 248s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_scan_array_data.scan_id'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range1 = range(len(ciffile[__pycitems[0]])) 248s for __pi1 in __loop_range1: 248s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 248s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 248s __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)]]}) 248s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 248s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 248s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 248s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 248s __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))])]}) 248s 248s 248s 248s 248s Target id: _diffrn_scan_simple_frames.id 248s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 248s Target id: _axis.offset_convention2 248s Target id: diffrn_scan_frame 248s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 248s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 248s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 248s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 248s 248s 248s 248s Target id: _diffrn_scan_frame.key 248s Target id: _diffrn_data_frame.detector_element_key 248s Target id: _axis.vector[2] 248s Target id: _simple_array_axis.vector_convention2 248s Found explicit loop category alias: saa for simple_array_axis 248s Target id: _axis.vector[3] 248s Target id: _full_frame.frame_id 248s Target id: _axis.vector_convention2 248s Target id: _full_frame.scan_id 248s Target id: _diffrn_detector.number_of_elements 248s Found explicit loop category alias: dd for diffrn_detector 248s Target id: _diffrn_scan.number_of_detectors 248s Target id: _diffrn_detector_element.key 248s Target id: _array_structure_list_axis.id 248s Target id: _axis.vector[1] 248s Target id: _diffrn_scan_axis.key 248s Target id: scan_array_data 248s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 248s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range1 = range(len(ciffile[__pycitems[0]])) 248s for __pi1 in __loop_range1: 248s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 248s 248s 248s 248s Target id: simple_array_axis 248s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 248s seen_sets = list() 248s seen_axes = list() 248s coupled_sets = list() 248s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range1 = range(len(ciffile[__pycitems[0]])) 248s for __pi1 in __loop_range1: 248s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 248s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 248s 248s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 248s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 248s 248s else: 248s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 248s 248s 248s 248s coupled_axes = list() 248s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range2 = range(len(ciffile[__pycitems[0]])) 248s for __pi2 in __loop_range2: 248s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 248s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 248s 248s 248s __pyallitems = {'_axis.vector_convention2', '_axis.system', '_axis.rotation', '_axis.offset_convention2', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.type', '_axis.vector[2]', '_axis.vector', '_axis.depends_on', '_axis.offset[2]', '_axis.id', '_axis.offset[1]', '_axis.vector[1]', '_axis.rotation_axis', '_axis.key', '_axis.offset[3]', '_axis.offset'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_axis.id'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range2 = range(len(ciffile[__pycitems[0]])) 248s for __pi2 in __loop_range2: 248s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 248s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 248s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 248s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 248s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 248s 248s 248s 248s 248s Target id: array_data 248s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 248s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range2 = range(len(ciffile[__pycitems[0]])) 248s for __pi2 in __loop_range2: 248s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 248s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 248s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 248s 248s 248s 248s 248s Target id: _diffrn_data_frame.key 248s Found explicit loop category alias: ddf for diffrn_data_frame 248s Target id: _diffrn_detector_monolithic_element.key 248s Target id: _axis.offset 248s All recursive calls will set allow_defaults to False 248s Recursion watch: call stack: ['_axis.key'] 248s Aliases for _axis.key: [] 248s **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] 248s Source dataname set: {'vector', 'offset', 'id', 'type'} 248s Target dataname set: {'rotation', 'vector', 'equipment_component', 'vector_2', 'offset_1', 'type', 'offset_convention2', 'offset', 'equipment', 'key', 'system', 'id', 'vector_1', 'vector_3', 'depends_on', 'offset_2', 'rotation_axis', 'vector_convention2', 'offset_3'} 248s Projecting through following datanames from goniometer_axis to axis{'vector', 'offset', 'type'} 248s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 248s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 248s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 248s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 248s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 248s Source dataname set: {'type', 'vector_convention2', 'vector', 'id', 'offset'} 248s Target dataname set: {'rotation', 'vector', 'equipment_component', 'vector_2', 'offset_1', 'type', 'offset_convention2', 'offset', 'equipment', 'key', 'system', 'id', 'vector_1', 'vector_3', 'depends_on', 'offset_2', 'rotation_axis', 'vector_convention2', 'offset_3'} 248s Projecting through following datanames from detector_axis to axis{'type', 'offset', 'vector', 'vector_convention2'} 248s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 248s _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']] 248s _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']] 248s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 248s Aliases for _detector_axis.vector_convention2: [] 248s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 248s _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']] 248s Reverse filter: Updating _axis.type: was ['rotation'] 248s Reverse filter: Updating _axis.offset: was [['0', '0', '0']] 248s Reverse filter: Updating _axis.vector: was [['1', '0', '0']] 248s _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']] 248s Now storing {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 248s Adding _axis.key, found pre-existing names: [] 248s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 248s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 248s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 248s 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']} 248s Adding _axis.vector, found pre-existing names: ['_axis.key'] 248s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 248s _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 248s 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']}. 248s Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.key'] 248s _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 248s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 248s 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.offset']} 248s Adding _axis.type, found pre-existing names: ['_axis.vector', '_axis.key', '_axis.offset'] 248s _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 248s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 248s 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.offset', '_axis.type']} 248s Adding _axis.equipment, found pre-existing names: ['_axis.type', '_axis.vector', '_axis.key', '_axis.offset'] 248s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 248s _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 250s 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.offset', '_axis.type', '_axis.equipment']} 250s Fixing item order for ['_axis.key'] 250s **Tried pullbacks, obtained for axis {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 250s Set _axis.key to derived value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 250s q ends up as:[['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 250s CIF_CORE3.0.06 is a DDLm dictionary 250s Import mode All applied to following frames 250s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 250s TEMPL_ATTR1.4.08 is a DDLm dictionary 250s Import mode All applied to following frames 250s [] 250s Loopable cats:[] 250s Expansion list:{} 250s Expansion cat/obj values: {} 250s Keys for categories{} 250s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 250s COM_VAL1.4.05 is a DDLm dictionary 250s Import mode All applied to following frames 250s [] 250s Loopable cats:[] 250s Expansion list:{} 250s Expansion cat/obj values: {} 250s Keys for categories{} 251s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 251s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 251s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 251s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 251s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 251s Doing full dictionary initialisation 251s Target id: _reflns_shell.d_res_limits 251s Found explicit loop category alias: s for reflns_shell 251s Target id: _cell.reciprocal_vector_b 251s Found explicit loop category alias: c for cell 251s Target id: _refine_diff.density_min 251s Target id: _geom_angle.value 251s Found explicit loop category alias: a for geom_angle 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: _refine_ls.f_calc_precision 251s Target id: _space_group.multiplicity 251s Target id: _atom_sites_cartn_transform.matrix 251s Target id: _cell.volume 251s Found explicit loop category alias: c for cell 251s Target id: _atom_site.tensor_beta 251s Found explicit loop category alias: a for atom_site 251s Target id: _reflns.limit_min 251s Found explicit loop category alias: t for reflns 251s Target id: _atom_type_scat.dispersion_real 251s Found explicit loop category alias: q for atom_type_scat 251s Target id: _atom_type_scat.hi_ang_fox_coeffs 251s Found explicit loop category alias: t for atom_type_scat 251s Target id: _model_site.radius_bond 251s Found explicit loop category alias: m for model_site 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_type 251s Target id: _model_site.fract_xyz 251s Found explicit loop category alias: m for model_site 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: _exptl_crystal_face.hkl 251s Found explicit loop category alias: f for exptl_crystal_face 251s Target id: _atom_sites_cartn_transform.vector 251s Target id: _cell.reciprocal_vector_c 251s Found explicit loop category alias: c for cell 251s Target id: _refln.f_calc 251s Target id: _cell.metric_tensor 251s Found explicit loop category alias: c for cell 251s Target id: _atom_sites_cartn_transform.mat_13 251s Target id: _display_colour.rgb 251s Found explicit loop category alias: c for display_colour 251s Target id: _diffrn_refln.hkl 251s Found explicit loop category alias: a for diffrn_refln 251s Target id: _geom_hbond.distance_da 251s Found explicit loop category alias: g for geom_hbond 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: _diffrn_orient_matrix.ubij 251s Found explicit loop category alias: o for diffrn_orient_matrix 251s Target id: _atom_sites_fract_transform.vector 251s Found explicit loop category alias: t for atom_sites_fract_transform 251s Target id: _model_site.adp_matrix_beta 251s Found explicit loop category alias: m for model_site 251s Set sub_subject to atom_site 251s Set sub_subject to space_group_symop 251s Target id: _atom_type.number_in_cell 251s Found explicit loop category alias: t for atom_type 251s Target id: _refine_diff.density_max 251s Target id: _model_site.type_symbol 251s Target id: _refln.d_spacing 251s Target id: _exptl_crystal.density_diffrn 251s Target id: _atom_sites_cartn_transform.mat_11 251s Target id: _geom_bond.distance 251s Found explicit loop category alias: b for geom_bond 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: _cell.reciprocal_orthogonal_matrix 251s Target id: _space_group_symop.rt 251s Target id: _reflns.limit_max 251s Found explicit loop category alias: t for reflns 251s Target id: _atom_type_scat.dispersion_imag 251s Found explicit loop category alias: q for atom_type_scat 251s Target id: _cell.reciprocal_metric_tensor 251s Found explicit loop category alias: c for cell 251s Target id: _atom_sites_cartn_transform.mat_21 251s Target id: _refln.intensity_calc 251s Target id: _cell.reciprocal_angle_gamma 251s Found explicit loop category alias: c for cell 251s Target id: _refln.phase_calc 251s Target id: _refln.f_complex 251s Found explicit loop category alias: r for refln 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_type_scat 251s Target id: _exptl_crystal.colour 251s Target id: _diffrn_standard_refln.hkl 251s Found explicit loop category alias: d for diffrn_standard_refln 251s Target id: _refine_ls.r_factor_all 251s Target id: _atom_sites_fract_transform.matrix 251s Found explicit loop category alias: a for atom_sites_fract_transform 251s Target id: _atom_type.radius_contact 251s Target id: _space_group_symop.id 251s Target id: _refln.b_calc 251s Target id: _refine_diff.density_rms 251s Target id: _cell.orthogonal_matrix 251s Found explicit loop category alias: c for cell 251s Target id: _cell.vector_c 251s Target id: _diffrn_reflns_transf_matrix.tij 251s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 251s Target id: _atom_site.cartn_xyz 251s Found explicit loop category alias: a for atom_site 251s Target id: _geom_hbond.distance_dh 251s Found explicit loop category alias: g for geom_hbond 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: _diffrn_reflns.limit_max 251s Found explicit loop category alias: t for diffrn_reflns 251s Target id: _refln.b_meas 251s Target id: _cell.convert_uij_to_betaij 251s Found explicit loop category alias: c for cell 251s Target id: _cell.vector_a 251s Target id: _atom_site_aniso.type_symbol 251s Target id: _atom_type_scat.cromer_mann_coeffs 251s Found explicit loop category alias: t for atom_type_scat 251s Target id: geom_contact 251s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 251s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range1 = range(len(ciffile[__pycitems[0]])) 251s for __pi1 in __loop_range1: 251s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 251s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 251s 251s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range2 = range(len(ciffile[__pycitems[0]])) 251s for __pi2 in __loop_range2: 251s if ciffile["_model_site.symop"][__pi2]!='1_555': 251s continue 251s 251s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 251s 251s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 251s 251s label = ciffile["_model_site.label"][__pi2] 251s 251s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_space_group_symop.id'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range3 = range(len(ciffile[__pycitems[0]])) 251s for ns in __loop_range3: 251s 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]) 251s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 251s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 251s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 251s tran = list( StarList([i,j,k])) 251s bxyz = drel_runtime.drel_add(axyz,tran) 251s 251s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 251s 251s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 251s 251s if dradc: 251s continue 251s 251s 251s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 251s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 251s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 251s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 251s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 251s 251s 251s 251s 251s 251s 251s 251s 251s 251s 251s 251s 251s Target id: _atom_sites_cartn_transform.mat_32 251s Target id: _atom_site.type_symbol 251s Target id: _refln.a_meas 251s Target id: _cell.atomic_mass 251s Target id: _refln.f_meas_su 251s Target id: _cell.convert_uiso_to_uij 251s Found explicit loop category alias: c for cell 251s Target id: _cell.reciprocal_angle_beta 251s Found explicit loop category alias: c for cell 251s Target id: _atom_site.fract_xyz 251s Found explicit loop category alias: a for atom_site 251s Target id: _atom_site.site_symmetry_multiplicity 251s Found explicit loop category alias: a for atom_site 251s Target id: _atom_type.key 251s Target id: _space_group_symop.t 251s Target id: _space_group.crystal_system 251s Target id: geom_bond 251s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 251s dmin = ciffile['_geom.bond_distance_min'] 251s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range1 = range(len(ciffile[__pycitems[0]])) 251s for i in __loop_range1: 251s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 251s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range2 = range(len(ciffile[__pycitems[0]])) 251s for j in __loop_range2: 251s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 251s continue 251s 251s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 251s 251s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 251s continue 251s 251s 251s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 251s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 251s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 251s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 251s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 251s 251s 251s 251s 251s 251s 251s Target id: _atom_site_aniso.matrix_u 251s Found explicit loop category alias: a for atom_site_aniso 251s Target id: _cell.reciprocal_length_a 251s Target id: _refln.f_squared_calc 251s Target id: _space_group_symop.r 251s Target id: _cell.reciprocal_length_b 251s Target id: _refln.a_calc 251s Target id: _atom_type_scat.dispersion 251s Found explicit loop category alias: s for atom_type_scat 251s Target id: _geom_contact.distance 251s Found explicit loop category alias: c for geom_contact 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: _cell.vector_b 251s Target id: geom_torsion 251s Syntax error at position 1410, line 139635 token =, value = 251s Surrounding text: .atom_site_label_1 = m1.label 251s .atom_site_label_2 *= m2.label 251s .atom_site_label_3 = m3.label 251s 251s Syntax error in method for geom_torsion; leaving as is 251s ("", 'SyntaxError()') 251s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 251s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 251s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 251s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 251s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 251s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 251s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 251s tok = call_errorfunc(self.errorfunc, errtoken, self) 251s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 251s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 251s r = errorfunc(token) 251s ^^^^^^^^^^^^^^^^ 251s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 251s raise SyntaxError 251s None 251s Target id: _atom_sites_cartn_transform.mat_33 251s Target id: _cell.reciprocal_length_c 251s Target id: _atom_sites_cartn_transform.mat_23 251s Target id: _diffrn_orient_refln.hkl 251s Found explicit loop category alias: a for diffrn_orient_refln 251s Target id: model_site 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_type 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_type 251s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 251s atomlist = list() 251s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_atom_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range1 = range(len(ciffile[__pycitems[0]])) 251s for __pi1 in __loop_range1: 251s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 251s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 251s 251s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 251s 251s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 251s 251s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 251s 251s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 251s 251s 251s molelist = list() 251s dmin = ciffile['_geom.bond_distance_min'] 251s m = 0 251s n = 0 251s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 251s if m1!=0: 251s continue 251s 251s m = drel_runtime.aug_add(m,1) 251s 251s n = drel_runtime.aug_add(n,1) 251s 251s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 251s 251s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 251s 251s while True: 251s connect = "no" 251s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 251s if m2!=m: 251s continue 251s 251s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 251s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 251s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_space_group_symop.id'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range2 = range(len(ciffile[__pycitems[0]])) 251s for ns in __loop_range2: 251s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 251s bxyz,tran = Closest( axyz,a2,ciffile) 251s 251s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 251s 251s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 251s 251s if d>dmin and d %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_atom_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range1 = range(len(ciffile[__pycitems[0]])) 251s for __pi1 in __loop_range1: 251s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 251s if type not in typelist: 251s typelist = drel_runtime.aug_append(typelist,type) 251s 251s 251s 251s for type in copy(typelist): 251s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 251s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 251s 251s 251s 251s Target id: _geom_hbond.angle_dha 251s Found explicit loop category alias: a for geom_hbond 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: _refln.f_squared_meas 251s Target id: _atom_sites_cartn_transform.mat_12 251s Target id: _cell_measurement_refln.hkl 251s Found explicit loop category alias: c for cell_measurement_refln 251s Target id: geom_angle 251s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 251s dmin = ciffile['_geom.bond_distance_min'] 251s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range1 = range(len(ciffile[__pycitems[0]])) 251s for i in __loop_range1: 251s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 251s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range2 = range(len(ciffile[__pycitems[0]])) 251s for j in __loop_range2: 251s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 251s continue 251s 251s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 251s 251s d1 = numpy.linalg.norm( v1) 251s 251s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 251s continue 251s 251s 251s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 251s 251s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range3 = range(len(ciffile[__pycitems[0]])) 251s __loop_range3 = [a for a in __loop_range3 if a > j] 251s for k in __loop_range3: 251s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 251s continue 251s 251s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 251s 251s d2 = numpy.linalg.norm( v2) 251s 251s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 251s continue 251s 251s 251s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 251s 251s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 251s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 251s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 251s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 251s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 251s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 251s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 251s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 251s 251s 251s 251s 251s 251s 251s 252s 252s Target id: _refln.f_meas 252s Target id: _cell.reciprocal_angle_alpha 252s Found explicit loop category alias: c for cell 252s Target id: _refln.f_squared_meas_su 252s Target id: _space_group_symop.seitz_matrix 252s Target id: _exptl_crystal.f_000 252s Target id: _refln.form_factor_table 252s Found explicit loop category alias: r for refln 252s Target id: _model_site.adp_eigen_system 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_sites_cartn_transform.mat_31 252s Target id: _cell.reciprocal_vector_a 252s Found explicit loop category alias: c for cell 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 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 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 Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 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 Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 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 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 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 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 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 '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 demo_dic0.1.1 is a DDLm dictionary 252s Import mode All applied to following frames 252s [] 252s Loopable cats:['diffrn_scan', 'array_structure_list_axis', 'goniometer_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'simple_data_axis', 'diffrn_measurement_axis', 'axis', 'diffrn_scan_simple_frames', 'diffrn_scan_frame', 'diffrn_refln', 'array_structure_list', 'array_intensities', 'diffrn_detector_monolithic_element', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'array_element_size', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_detector', 'array_structure', 'detector_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'full_frame', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple', 'diffrn_scan_frame_monitor', 'simple_array_axis', 'array_data'] 252s Expansion list:{} 252s Expansion cat/obj values: {} 252s Keys for categories{'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], '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']], 'simple_array_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']]} 252s Doing full dictionary initialisation 252s Target id: _full_frame.id 252s Target id: _simple_array_axis.offset_convention2 252s Found explicit loop category alias: saa for simple_array_axis 252s Target id: _diffrn_scan.number_of_scanned_axes 252s Found explicit loop category alias: ds for diffrn_scan 252s Target id: _array_structure_list.id 252s Target id: _diffrn_scan.frame_id_start 252s Found explicit loop category alias: ds for diffrn_scan 252s Target id: simple_data_axis 252s Set sub_subject to diffrn_scan 252s Set sub_subject to full_frame 252s Set sub_subject to diffrn_scan_simple 252s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 252s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 252s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 252s 252s frame_key = StarList([scan_id,one_frame_id]) 252s 252s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 252s 252s maxprec = 0 252s 252s __pyallitems = {'_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.direction'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 252s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 252s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 252s precedence = ciffile["_array_structure_list.precedence"][__pi2] 252s 252s maxprec = max( StarList([maxprec,precedence])) 252s 252s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 252s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 252s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 252s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 252s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 252s 252s 252s 252s 252s 252s 252s 252s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 252s __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')]}) 252s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 252s 252s 252s 252s 252s Target id: _axis.vector 252s Target id: _scan_array_data.array_data 252s Found explicit loop category alias: sad for scan_array_data 252s Set sub_subject to diffrn_scan 252s Set sub_subject to diffrn_scan_frame 252s Set sub_subject to full_frame 252s Set sub_subject to array_data 252s Target id: _axis.key 252s Target id: _diffrn_scan_simple.axis_id 252s Found explicit loop category alias: dss for diffrn_scan_simple 252s Target id: diffrn_scan_simple_frames 252s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 252s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 252s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 252s __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)]]}) 252s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 252s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 252s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 252s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 252s __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))])]}) 252s 252s 252s 252s 252s Target id: _diffrn_scan_simple_frames.id 252s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 252s Target id: _axis.offset_convention2 252s Target id: diffrn_scan_frame 252s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 252s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 252s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 252s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 252s 252s 252s 252s Target id: _diffrn_scan_frame.key 252s Target id: _diffrn_data_frame.detector_element_key 252s Target id: _axis.vector[2] 252s Target id: _simple_array_axis.vector_convention2 252s Found explicit loop category alias: saa for simple_array_axis 252s Target id: _axis.vector[3] 252s Target id: _full_frame.frame_id 252s Target id: _axis.vector_convention2 252s Target id: _full_frame.scan_id 252s Target id: _diffrn_detector.number_of_elements 252s Found explicit loop category alias: dd for diffrn_detector 252s Target id: _diffrn_scan.number_of_detectors 252s Target id: _diffrn_detector_element.key 252s Target id: _array_structure_list_axis.id 252s Target id: _axis.vector[1] 252s Target id: _diffrn_scan_axis.key 252s Target id: scan_array_data 252s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 252s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 252s 252s 252s 252s Target id: simple_array_axis 252s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 252s seen_sets = list() 252s seen_axes = list() 252s coupled_sets = list() 252s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 252s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 252s 252s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 252s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 252s 252s else: 252s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 252s 252s 252s 252s coupled_axes = list() 252s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 252s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 252s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 252s 252s 252s __pyallitems = {'_axis.vector_convention2', '_axis.system', '_axis.rotation', '_axis.offset_convention2', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.type', '_axis.vector[2]', '_axis.vector', '_axis.depends_on', '_axis.offset[2]', '_axis.id', '_axis.offset[1]', '_axis.vector[1]', '_axis.rotation_axis', '_axis.key', '_axis.offset[3]', '_axis.offset'} 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['_axis.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 __pi2 in __loop_range2: 252s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 252s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 252s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 252s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 252s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 252s 252s 252s 252s 252s Target id: array_data 252s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 252s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 252s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 252s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 252s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 252s 252s 252s 252s 252s Target id: _diffrn_data_frame.key 252s Found explicit loop category alias: ddf for diffrn_data_frame 252s Target id: _diffrn_detector_monolithic_element.key 252s Target id: _axis.offset 252s All recursive calls will set allow_defaults to False 252s Recursion watch: call stack: ['_diffrn_data_frame.key'] 252s Aliases for _diffrn_data_frame.key: [] 252s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 252s Using _full_frame.id to populate _diffrn_data_frame.key 252s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 252s Source dataname set: {'binary_id', 'detector_element_key', 'frame_id', 'scan_id', 'array_id', 'id', 'detector_element_id'} 252s Target dataname set: {'binary_id', 'array_section_id', 'detector_id', 'detector_element_key', 'center_fast', 'key', 'details', 'center_slow', 'center_units', 'scan_id', 'array_id', 'id', 'detector_element_id'} 252s Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'scan_id', 'array_id', 'detector_element_id'} 252s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 252s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 252s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 252s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 252s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 252s Adding _diffrn_data_frame.key, found pre-existing names: [] 252s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 252s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 252s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 252s 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']} 252s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] 252s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 252s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 252s 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.binary_id']}. 252s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] 252s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 252s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 252s 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.binary_id', '_diffrn_data_frame.scan_id']} 252s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] 252s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 252s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 252s 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.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id']} 252s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 252s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 252s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 254s 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.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']} 254s Fixing item order for ['_diffrn_data_frame.key'] 254s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 254s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 254s CIF_CORE3.0.06 is a DDLm dictionary 254s Import mode All applied to following frames 254s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 254s TEMPL_ATTR1.4.08 is a DDLm dictionary 254s Import mode All applied to following frames 254s [] 254s Loopable cats:[] 254s Expansion list:{} 254s Expansion cat/obj values: {} 254s Keys for categories{} 254s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_attr.cif to cached dictionaries 254s COM_VAL1.4.05 is a DDLm dictionary 254s Import mode All applied to following frames 254s [] 254s Loopable cats:[] 254s Expansion list:{} 254s Expansion cat/obj values: {} 254s Keys for categories{} 254s Added file:///tmp/autopkgtest.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 255s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 255s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 255s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 255s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 255s Doing full dictionary initialisation 255s Target id: _reflns_shell.d_res_limits 255s Found explicit loop category alias: s for reflns_shell 255s Target id: _cell.reciprocal_vector_b 255s Found explicit loop category alias: c for cell 255s Target id: _refine_diff.density_min 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: _refine_ls.f_calc_precision 255s Target id: _space_group.multiplicity 255s Target id: _atom_sites_cartn_transform.matrix 255s Target id: _cell.volume 255s Found explicit loop category alias: c for cell 255s Target id: _atom_site.tensor_beta 255s Found explicit loop category alias: a for atom_site 255s Target id: _reflns.limit_min 255s Found explicit loop category alias: t for reflns 255s Target id: _atom_type_scat.dispersion_real 255s Found explicit loop category alias: q for atom_type_scat 255s Target id: _atom_type_scat.hi_ang_fox_coeffs 255s Found explicit loop category alias: t for atom_type_scat 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: _model_site.fract_xyz 255s Found explicit loop category alias: m for model_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _exptl_crystal_face.hkl 255s Found explicit loop category alias: f for exptl_crystal_face 255s Target id: _atom_sites_cartn_transform.vector 255s Target id: _cell.reciprocal_vector_c 255s Found explicit loop category alias: c for cell 255s Target id: _refln.f_calc 255s Target id: _cell.metric_tensor 255s Found explicit loop category alias: c for cell 255s Target id: _atom_sites_cartn_transform.mat_13 255s Target id: _display_colour.rgb 255s Found explicit loop category alias: c for display_colour 255s Target id: _diffrn_refln.hkl 255s Found explicit loop category alias: a for diffrn_refln 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: _diffrn_orient_matrix.ubij 255s Found explicit loop category alias: o for diffrn_orient_matrix 255s Target id: _atom_sites_fract_transform.vector 255s Found explicit loop category alias: t for atom_sites_fract_transform 255s Target id: _model_site.adp_matrix_beta 255s Found explicit loop category alias: m for model_site 255s Set sub_subject to atom_site 255s Set sub_subject to space_group_symop 255s Target id: _atom_type.number_in_cell 255s Found explicit loop category alias: t for atom_type 255s Target id: _refine_diff.density_max 255s Target id: _model_site.type_symbol 255s Target id: _refln.d_spacing 255s Target id: _exptl_crystal.density_diffrn 255s Target id: _atom_sites_cartn_transform.mat_11 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: _cell.reciprocal_orthogonal_matrix 255s Target id: _space_group_symop.rt 255s Target id: _reflns.limit_max 255s Found explicit loop category alias: t for reflns 255s Target id: _atom_type_scat.dispersion_imag 255s Found explicit loop category alias: q for atom_type_scat 255s Target id: _cell.reciprocal_metric_tensor 255s Found explicit loop category alias: c for cell 255s Target id: _atom_sites_cartn_transform.mat_21 255s Target id: _refln.intensity_calc 255s Target id: _cell.reciprocal_angle_gamma 255s Found explicit loop category alias: c for cell 255s Target id: _refln.phase_calc 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: _exptl_crystal.colour 255s Target id: _diffrn_standard_refln.hkl 255s Found explicit loop category alias: d for diffrn_standard_refln 255s Target id: _refine_ls.r_factor_all 255s Target id: _atom_sites_fract_transform.matrix 255s Found explicit loop category alias: a for atom_sites_fract_transform 255s Target id: _atom_type.radius_contact 255s Target id: _space_group_symop.id 255s Target id: _refln.b_calc 255s Target id: _refine_diff.density_rms 255s Target id: _cell.orthogonal_matrix 255s Found explicit loop category alias: c for cell 255s Target id: _cell.vector_c 255s Target id: _diffrn_reflns_transf_matrix.tij 255s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 255s Target id: _atom_site.cartn_xyz 255s Found explicit loop category alias: a for atom_site 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: _diffrn_reflns.limit_max 255s Found explicit loop category alias: t for diffrn_reflns 255s Target id: _refln.b_meas 255s Target id: _cell.convert_uij_to_betaij 255s Found explicit loop category alias: c for cell 255s Target id: _cell.vector_a 255s Target id: _atom_site_aniso.type_symbol 255s Target id: _atom_type_scat.cromer_mann_coeffs 255s Found explicit loop category alias: t for atom_type_scat 255s Target id: geom_contact 255s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 255s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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_sites_cartn_transform.mat_32 255s Target id: _atom_site.type_symbol 255s Target id: _refln.a_meas 255s Target id: _cell.atomic_mass 255s Target id: _refln.f_meas_su 255s Target id: _cell.convert_uiso_to_uij 255s Found explicit loop category alias: c for cell 255s Target id: _cell.reciprocal_angle_beta 255s Found explicit loop category alias: c for cell 255s Target id: _atom_site.fract_xyz 255s Found explicit loop category alias: a for atom_site 255s Target id: _atom_site.site_symmetry_multiplicity 255s Found explicit loop category alias: a for atom_site 255s Target id: _atom_type.key 255s Target id: _space_group_symop.t 255s Target id: _space_group.crystal_system 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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: _atom_site_aniso.matrix_u 255s Found explicit loop category alias: a for atom_site_aniso 255s Target id: _cell.reciprocal_length_a 255s Target id: _refln.f_squared_calc 255s Target id: _space_group_symop.r 255s Target id: _cell.reciprocal_length_b 255s Target id: _refln.a_calc 255s Target id: _atom_type_scat.dispersion 255s Found explicit loop category alias: s for atom_type_scat 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.vector_b 255s Target id: geom_torsion 255s Syntax error at position 1410, line 146356 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 255s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 255s r = errorfunc(token) 255s ^^^^^^^^^^^^^^^^ 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: _atom_sites_cartn_transform.mat_33 255s Target id: _cell.reciprocal_length_c 255s Target id: _atom_sites_cartn_transform.mat_23 255s Target id: _diffrn_orient_refln.hkl 255s Found explicit loop category alias: a for diffrn_orient_refln 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_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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 %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_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: _refln.f_squared_meas 255s Target id: _atom_sites_cartn_transform.mat_12 255s Target id: _cell_measurement_refln.hkl 255s Found explicit loop category alias: c for cell_measurement_refln 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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: _refln.f_meas 255s Target id: _cell.reciprocal_angle_alpha 255s Found explicit loop category alias: c for cell 255s Target id: _refln.f_squared_meas_su 255s Target id: _space_group_symop.seitz_matrix 255s Target id: _exptl_crystal.f_000 255s Target id: _refln.form_factor_table 255s Found explicit loop category alias: r for refln 255s Target id: _model_site.adp_eigen_system 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_sites_cartn_transform.mat_31 255s Target id: _cell.reciprocal_vector_a 255s Found explicit loop category alias: c for cell 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 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 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 Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 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 Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 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 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 255s 255s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 255s def Symop (n,t,ciffile): 255s d = drel_runtime.drel_add(t,5) 255s 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])) 255s 255s 255s return Symop 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 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 '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 demo_dic0.1.1 is a DDLm dictionary 255s Import mode All applied to following frames 255s [] 255s Loopable cats:['diffrn_scan', 'array_structure_list_axis', 'goniometer_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'simple_data_axis', 'diffrn_measurement_axis', 'axis', 'diffrn_scan_simple_frames', 'diffrn_scan_frame', 'diffrn_refln', 'array_structure_list', 'array_intensities', 'diffrn_detector_monolithic_element', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'array_element_size', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_detector', 'array_structure', 'detector_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'full_frame', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple', 'diffrn_scan_frame_monitor', 'simple_array_axis', 'array_data'] 255s Expansion list:{} 255s Expansion cat/obj values: {} 255s Keys for categories{'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], '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']], 'simple_array_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']]} 255s Doing full dictionary initialisation 255s Target id: _full_frame.id 255s Target id: _simple_array_axis.offset_convention2 255s Found explicit loop category alias: saa for simple_array_axis 255s Target id: _diffrn_scan.number_of_scanned_axes 255s Found explicit loop category alias: ds for diffrn_scan 255s Target id: _array_structure_list.id 255s Target id: _diffrn_scan.frame_id_start 255s Found explicit loop category alias: ds for diffrn_scan 255s Target id: simple_data_axis 255s Set sub_subject to diffrn_scan 255s Set sub_subject to full_frame 255s Set sub_subject to diffrn_scan_simple 255s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 255s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 255s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 255s 255s frame_key = StarList([scan_id,one_frame_id]) 255s 255s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 255s 255s maxprec = 0 255s 255s __pyallitems = {'_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.direction'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 255s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 255s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 255s precedence = ciffile["_array_structure_list.precedence"][__pi2] 255s 255s maxprec = max( StarList([maxprec,precedence])) 255s 255s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 255s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 255s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 255s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 255s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 255s 255s 255s 255s 255s 255s 255s 255s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 255s __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')]}) 255s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 255s 255s 255s 255s 255s Target id: _axis.vector 255s Target id: _scan_array_data.array_data 255s Found explicit loop category alias: sad for scan_array_data 255s Set sub_subject to diffrn_scan 255s Set sub_subject to diffrn_scan_frame 255s Set sub_subject to full_frame 255s Set sub_subject to array_data 255s Target id: _axis.key 255s Target id: _diffrn_scan_simple.axis_id 255s Found explicit loop category alias: dss for diffrn_scan_simple 255s Target id: diffrn_scan_simple_frames 255s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 255s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 255s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 255s __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)]]}) 255s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 255s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 255s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 255s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 255s __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))])]}) 255s 255s 255s 255s 255s Target id: _diffrn_scan_simple_frames.id 255s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 255s Target id: _axis.offset_convention2 255s Target id: diffrn_scan_frame 255s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 255s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 255s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 255s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 255s 255s 255s 255s Target id: _diffrn_scan_frame.key 255s Target id: _diffrn_data_frame.detector_element_key 255s Target id: _axis.vector[2] 255s Target id: _simple_array_axis.vector_convention2 255s Found explicit loop category alias: saa for simple_array_axis 255s Target id: _axis.vector[3] 255s Target id: _full_frame.frame_id 255s Target id: _axis.vector_convention2 255s Target id: _full_frame.scan_id 255s Target id: _diffrn_detector.number_of_elements 255s Found explicit loop category alias: dd for diffrn_detector 255s Target id: _diffrn_scan.number_of_detectors 255s Target id: _diffrn_detector_element.key 255s Target id: _array_structure_list_axis.id 255s Target id: _axis.vector[1] 255s Target id: _diffrn_scan_axis.key 255s Target id: scan_array_data 255s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 255s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 255s 255s 255s 255s Target id: simple_array_axis 255s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 255s seen_sets = list() 255s seen_axes = list() 255s coupled_sets = list() 255s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 255s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 255s 255s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 255s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 255s 255s else: 255s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 255s 255s 255s 255s coupled_axes = list() 255s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 255s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 255s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 255s 255s 255s __pyallitems = {'_axis.vector_convention2', '_axis.system', '_axis.rotation', '_axis.offset_convention2', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.type', '_axis.vector[2]', '_axis.vector', '_axis.depends_on', '_axis.offset[2]', '_axis.id', '_axis.offset[1]', '_axis.vector[1]', '_axis.rotation_axis', '_axis.key', '_axis.offset[3]', '_axis.offset'} 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['_axis.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 __pi2 in __loop_range2: 255s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 255s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 255s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 255s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 255s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 255s 255s 255s 255s 255s Target id: array_data 255s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 255s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 255s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 255s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 255s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 255s 255s 255s 255s 256s Target id: _diffrn_data_frame.key 256s Found explicit loop category alias: ddf for diffrn_data_frame 256s Target id: _diffrn_detector_monolithic_element.key 256s Target id: _axis.offset 256s All recursive calls will set allow_defaults to False 256s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 256s Aliases for _diffrn_data_frame.binary_id: [] 256s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 256s Using _full_frame.id to populate _diffrn_data_frame.key 256s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 256s Source dataname set: {'binary_id', 'detector_element_key', 'frame_id', 'scan_id', 'array_id', 'id', 'detector_element_id'} 256s Target dataname set: {'binary_id', 'array_section_id', 'detector_id', 'detector_element_key', 'center_fast', 'key', 'details', 'center_slow', 'center_units', 'scan_id', 'array_id', 'id', 'detector_element_id'} 256s Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'scan_id', 'array_id', 'detector_element_id'} 256s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 256s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 256s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 256s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 256s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 256s Adding _diffrn_data_frame.key, found pre-existing names: [] 256s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 256s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 256s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 256s 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']} 256s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] 256s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 256s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 256s 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.binary_id']}. 256s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] 256s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 256s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 256s 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.binary_id', '_diffrn_data_frame.scan_id']} 256s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] 256s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 256s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 256s 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.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id']} 256s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 256s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 256s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 258s 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.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']} 258s Fixing item order for ['_diffrn_data_frame.key'] 258s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 258s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 258s CIF_CORE3.0.06 is a DDLm dictionary 258s Import mode All applied to following frames 258s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 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.yR52m6/build.xeA/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.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 258s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 258s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 258s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 258s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 258s Doing full dictionary initialisation 258s Target id: _reflns_shell.d_res_limits 258s Found explicit loop category alias: s for reflns_shell 258s Target id: _cell.reciprocal_vector_b 258s Found explicit loop category alias: c for cell 258s Target id: _refine_diff.density_min 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: _refine_ls.f_calc_precision 258s Target id: _space_group.multiplicity 258s Target id: _atom_sites_cartn_transform.matrix 258s Target id: _cell.volume 258s Found explicit loop category alias: c for cell 258s Target id: _atom_site.tensor_beta 258s Found explicit loop category alias: a for atom_site 258s Target id: _reflns.limit_min 258s Found explicit loop category alias: t for reflns 258s Target id: _atom_type_scat.dispersion_real 258s Found explicit loop category alias: q for atom_type_scat 258s Target id: _atom_type_scat.hi_ang_fox_coeffs 258s Found explicit loop category alias: t for atom_type_scat 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: _model_site.fract_xyz 258s Found explicit loop category alias: m for model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _exptl_crystal_face.hkl 258s Found explicit loop category alias: f for exptl_crystal_face 258s Target id: _atom_sites_cartn_transform.vector 258s Target id: _cell.reciprocal_vector_c 258s Found explicit loop category alias: c for cell 258s Target id: _refln.f_calc 258s Target id: _cell.metric_tensor 258s Found explicit loop category alias: c for cell 258s Target id: _atom_sites_cartn_transform.mat_13 258s Target id: _display_colour.rgb 258s Found explicit loop category alias: c for display_colour 258s Target id: _diffrn_refln.hkl 258s Found explicit loop category alias: a for diffrn_refln 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: _diffrn_orient_matrix.ubij 258s Found explicit loop category alias: o for diffrn_orient_matrix 258s Target id: _atom_sites_fract_transform.vector 258s Found explicit loop category alias: t for atom_sites_fract_transform 258s Target id: _model_site.adp_matrix_beta 258s Found explicit loop category alias: m for model_site 258s Set sub_subject to atom_site 258s Set sub_subject to space_group_symop 258s Target id: _atom_type.number_in_cell 258s Found explicit loop category alias: t for atom_type 258s Target id: _refine_diff.density_max 258s Target id: _model_site.type_symbol 258s Target id: _refln.d_spacing 258s Target id: _exptl_crystal.density_diffrn 258s Target id: _atom_sites_cartn_transform.mat_11 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: _cell.reciprocal_orthogonal_matrix 258s Target id: _space_group_symop.rt 258s Target id: _reflns.limit_max 258s Found explicit loop category alias: t for reflns 258s Target id: _atom_type_scat.dispersion_imag 258s Found explicit loop category alias: q for atom_type_scat 258s Target id: _cell.reciprocal_metric_tensor 258s Found explicit loop category alias: c for cell 258s Target id: _atom_sites_cartn_transform.mat_21 258s Target id: _refln.intensity_calc 258s Target id: _cell.reciprocal_angle_gamma 258s Found explicit loop category alias: c for cell 258s Target id: _refln.phase_calc 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: _exptl_crystal.colour 258s Target id: _diffrn_standard_refln.hkl 258s Found explicit loop category alias: d for diffrn_standard_refln 258s Target id: _refine_ls.r_factor_all 258s Target id: _atom_sites_fract_transform.matrix 258s Found explicit loop category alias: a for atom_sites_fract_transform 258s Target id: _atom_type.radius_contact 258s Target id: _space_group_symop.id 258s Target id: _refln.b_calc 258s Target id: _refine_diff.density_rms 258s Target id: _cell.orthogonal_matrix 258s Found explicit loop category alias: c for cell 258s Target id: _cell.vector_c 258s Target id: _diffrn_reflns_transf_matrix.tij 258s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 258s Target id: _atom_site.cartn_xyz 258s Found explicit loop category alias: a for atom_site 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: _diffrn_reflns.limit_max 258s Found explicit loop category alias: t for diffrn_reflns 258s Target id: _refln.b_meas 258s Target id: _cell.convert_uij_to_betaij 258s Found explicit loop category alias: c for cell 258s Target id: _cell.vector_a 258s Target id: _atom_site_aniso.type_symbol 258s Target id: _atom_type_scat.cromer_mann_coeffs 258s Found explicit loop category alias: t for atom_type_scat 258s Target id: geom_contact 258s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 258s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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_sites_cartn_transform.mat_32 258s Target id: _atom_site.type_symbol 258s Target id: _refln.a_meas 258s Target id: _cell.atomic_mass 258s Target id: _refln.f_meas_su 258s Target id: _cell.convert_uiso_to_uij 258s Found explicit loop category alias: c for cell 258s Target id: _cell.reciprocal_angle_beta 258s Found explicit loop category alias: c for cell 258s Target id: _atom_site.fract_xyz 258s Found explicit loop category alias: a for atom_site 258s Target id: _atom_site.site_symmetry_multiplicity 258s Found explicit loop category alias: a for atom_site 258s Target id: _atom_type.key 258s Target id: _space_group_symop.t 258s Target id: _space_group.crystal_system 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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: _atom_site_aniso.matrix_u 258s Found explicit loop category alias: a for atom_site_aniso 258s Target id: _cell.reciprocal_length_a 258s Target id: _refln.f_squared_calc 258s Target id: _space_group_symop.r 258s Target id: _cell.reciprocal_length_b 258s Target id: _refln.a_calc 258s Target id: _atom_type_scat.dispersion 258s Found explicit loop category alias: s for atom_type_scat 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.vector_b 258s Target id: geom_torsion 258s Syntax error at position 1410, line 153077 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 258s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 258s r = errorfunc(token) 258s ^^^^^^^^^^^^^^^^ 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: _atom_sites_cartn_transform.mat_33 258s Target id: _cell.reciprocal_length_c 258s Target id: _atom_sites_cartn_transform.mat_23 258s Target id: _diffrn_orient_refln.hkl 258s Found explicit loop category alias: a for diffrn_orient_refln 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_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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 %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_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: _refln.f_squared_meas 258s Target id: _atom_sites_cartn_transform.mat_12 258s Target id: _cell_measurement_refln.hkl 258s Found explicit loop category alias: c for cell_measurement_refln 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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 259s 259s Target id: _refln.f_meas 259s Target id: _cell.reciprocal_angle_alpha 259s Found explicit loop category alias: c for cell 259s Target id: _refln.f_squared_meas_su 259s Target id: _space_group_symop.seitz_matrix 259s Target id: _exptl_crystal.f_000 259s Target id: _refln.form_factor_table 259s Found explicit loop category alias: r for refln 259s Target id: _model_site.adp_eigen_system 259s Target id: _model_site.radius_contact 259s Found explicit loop category alias: m for model_site 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_type 259s Target id: _atom_sites_cartn_transform.mat_31 259s Target id: _cell.reciprocal_vector_a 259s Found explicit loop category alias: c for cell 259s Target id: _geom_hbond.distance_ha 259s Found explicit loop category alias: g for geom_hbond 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 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 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 Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 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 Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 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 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 259s 259s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 259s def Symop (n,t,ciffile): 259s d = drel_runtime.drel_add(t,5) 259s 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])) 259s 259s 259s return Symop 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 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 '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 _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 259s _chemical_formula.weight: is_value False provide_value False value '132.07' 259s _cell.length_a: is_value False provide_value False value '11.520(12)' 259s _cell.length_b: is_value False provide_value False value '11.210(11)' 259s _cell.length_c: is_value False provide_value False value '4.920(5)'. 259s _cell.angle_alpha: is_value False provide_value False value '90.00000' 259s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 259s _cell.angle_gamma: is_value False provide_value False value '90.00000' 259s _cell.volume: is_value False provide_value False value '635.3' 259s _cell.formula_units_z: is_value False provide_value False value '4' 259s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 259s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 259s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 259s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 259s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 259s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 259s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 259s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 259s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 259s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 259s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 259s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 259s _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'] 259s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 259s _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)'] 259s _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)'] 259s _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)'] 259s _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)'] 259s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 259s _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'] 259s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 259s _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)'] 259s _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)'] 259s _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)'] 259s _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)'] 259s _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)'] 259s _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)'] 259s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 259s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 259s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 259s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 259s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 259s 259s _chemical_formula.sum 'C7 H6 O3' 259s _chemical_formula.weight 132.07 259s _symmetry.cell_setting monoclinic 259s _symmetry.space_group_name_H_M P_1_21/a_1 259s _symmetry_space_group_name_Hall -p_2yab 259s loop_ 259s _symmetry_equiv.pos_as_xyz 259s '+x,+y,+z' 259s '1/2-x,1/2+y,-z' 259s '-x,-y,-z' 259s '1/2+x,1/2-y,+z' 259s _cell.length_a 11.520(12) 259s _cell.length_b 11.210(11) 259s _cell.length_c 4.920(5) 259s _cell.angle_alpha 90.00000 259s _cell.angle_beta 90.8331(5) 259s _cell.angle_gamma 90.00000 259s _cell.volume 635.3 259s _cell.formula_units_Z 4 259s _exptl_crystal.density_diffrn 1.444 259s _exptl_crystal.density_meas 1.234 259s _diffrn_radiation.type 'Cu K\a' 259s loop_ 259s _diffrn_radiation_wavelength.id 259s _diffrn_radiation_wavelength.value 259s lambda1 1.5418 259s loop_ 259s _atom_type.symbol 259s _atom_type.oxidation_number 259s _atom_type.atomic_mass 259s _atom_type.number_in_cell 259s O 0 15.999 12 259s C 0 12.011 28 259s H 0 1.008 24 259s loop_ 259s _atom_type_scat.symbol 259s _atom_type_scat.dispersion_real 259s _atom_type_scat.dispersion_imag 259s _atom_type_scat.source 259s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 259s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 259s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 259s loop_ 259s _atom_site.label 259s _atom_site.fract_x 259s _atom_site.fract_y 259s _atom_site.fract_z 259s _atom_site.U_iso_or_equiv 259s _atom_site.adp_type 259s _atom_site.occupancy 259s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 259s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 259s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 259s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 259s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 259s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 259s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 259s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 259s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 259s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 259s loop_ 259s _atom_site_aniso.label 259s _atom_site_aniso.U_11 259s _atom_site_aniso.U_22 259s _atom_site_aniso.U_33 259s _atom_site_aniso.U_12 259s _atom_site_aniso.U_13 259s _atom_site_aniso.U_23 259s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 259s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 259s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 259s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 259s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 259s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 259s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 259s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 259s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 259s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 259s loop_ 259s _model_site.id 259s _model_site.adp_eigen_system 259s [o1 1_555] ? 259s [o2 1_555] ? 259s loop_ 259s _refln.index_h 259s _refln.index_k 259s _refln.index_l 259s _refln.F_meas 259s _refln.F_calc_xtal 259s 0 0 3 26.557 23.993 259s 0 1 1 33.109 32.058 261s 1 1 1 9.008 6.604 261s CIF_CORE3.0.06 is a DDLm dictionary 261s Import mode All applied to following frames 261s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 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.yR52m6/build.xeA/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.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 261s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 261s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 261s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 261s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 261s Doing full dictionary initialisation 261s Target id: _reflns_shell.d_res_limits 261s Found explicit loop category alias: s for reflns_shell 261s Target id: _cell.reciprocal_vector_b 261s Found explicit loop category alias: c for cell 261s Target id: _refine_diff.density_min 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: _refine_ls.f_calc_precision 261s Target id: _space_group.multiplicity 261s Target id: _atom_sites_cartn_transform.matrix 261s Target id: _cell.volume 261s Found explicit loop category alias: c for cell 261s Target id: _atom_site.tensor_beta 261s Found explicit loop category alias: a for atom_site 261s Target id: _reflns.limit_min 261s Found explicit loop category alias: t for reflns 261s Target id: _atom_type_scat.dispersion_real 261s Found explicit loop category alias: q for atom_type_scat 261s Target id: _atom_type_scat.hi_ang_fox_coeffs 261s Found explicit loop category alias: t for atom_type_scat 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: _model_site.fract_xyz 261s Found explicit loop category alias: m for model_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _exptl_crystal_face.hkl 261s Found explicit loop category alias: f for exptl_crystal_face 261s Target id: _atom_sites_cartn_transform.vector 261s Target id: _cell.reciprocal_vector_c 261s Found explicit loop category alias: c for cell 261s Target id: _refln.f_calc 261s Target id: _cell.metric_tensor 261s Found explicit loop category alias: c for cell 261s Target id: _atom_sites_cartn_transform.mat_13 261s Target id: _display_colour.rgb 261s Found explicit loop category alias: c for display_colour 261s Target id: _diffrn_refln.hkl 261s Found explicit loop category alias: a for diffrn_refln 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: _diffrn_orient_matrix.ubij 261s Found explicit loop category alias: o for diffrn_orient_matrix 261s Target id: _atom_sites_fract_transform.vector 261s Found explicit loop category alias: t for atom_sites_fract_transform 261s Target id: _model_site.adp_matrix_beta 261s Found explicit loop category alias: m for model_site 261s Set sub_subject to atom_site 261s Set sub_subject to space_group_symop 261s Target id: _atom_type.number_in_cell 261s Found explicit loop category alias: t for atom_type 261s Target id: _refine_diff.density_max 261s Target id: _model_site.type_symbol 261s Target id: _refln.d_spacing 261s Target id: _exptl_crystal.density_diffrn 261s Target id: _atom_sites_cartn_transform.mat_11 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: _cell.reciprocal_orthogonal_matrix 261s Target id: _space_group_symop.rt 261s Target id: _reflns.limit_max 261s Found explicit loop category alias: t for reflns 261s Target id: _atom_type_scat.dispersion_imag 261s Found explicit loop category alias: q for atom_type_scat 261s Target id: _cell.reciprocal_metric_tensor 261s Found explicit loop category alias: c for cell 261s Target id: _atom_sites_cartn_transform.mat_21 261s Target id: _refln.intensity_calc 261s Target id: _cell.reciprocal_angle_gamma 261s Found explicit loop category alias: c for cell 261s Target id: _refln.phase_calc 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: _exptl_crystal.colour 261s Target id: _diffrn_standard_refln.hkl 261s Found explicit loop category alias: d for diffrn_standard_refln 261s Target id: _refine_ls.r_factor_all 261s Target id: _atom_sites_fract_transform.matrix 261s Found explicit loop category alias: a for atom_sites_fract_transform 261s Target id: _atom_type.radius_contact 261s Target id: _space_group_symop.id 261s Target id: _refln.b_calc 261s Target id: _refine_diff.density_rms 261s Target id: _cell.orthogonal_matrix 261s Found explicit loop category alias: c for cell 261s Target id: _cell.vector_c 261s Target id: _diffrn_reflns_transf_matrix.tij 261s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 261s Target id: _atom_site.cartn_xyz 261s Found explicit loop category alias: a for atom_site 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: _diffrn_reflns.limit_max 261s Found explicit loop category alias: t for diffrn_reflns 261s Target id: _refln.b_meas 261s Target id: _cell.convert_uij_to_betaij 261s Found explicit loop category alias: c for cell 261s Target id: _cell.vector_a 261s Target id: _atom_site_aniso.type_symbol 261s Target id: _atom_type_scat.cromer_mann_coeffs 261s Found explicit loop category alias: t for atom_type_scat 261s Target id: geom_contact 261s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 261s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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_sites_cartn_transform.mat_32 261s Target id: _atom_site.type_symbol 261s Target id: _refln.a_meas 261s Target id: _cell.atomic_mass 261s Target id: _refln.f_meas_su 261s Target id: _cell.convert_uiso_to_uij 261s Found explicit loop category alias: c for cell 261s Target id: _cell.reciprocal_angle_beta 261s Found explicit loop category alias: c for cell 261s Target id: _atom_site.fract_xyz 261s Found explicit loop category alias: a for atom_site 261s Target id: _atom_site.site_symmetry_multiplicity 261s Found explicit loop category alias: a for atom_site 261s Target id: _atom_type.key 261s Target id: _space_group_symop.t 261s Target id: _space_group.crystal_system 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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: _atom_site_aniso.matrix_u 261s Found explicit loop category alias: a for atom_site_aniso 261s Target id: _cell.reciprocal_length_a 261s Target id: _refln.f_squared_calc 261s Target id: _space_group_symop.r 261s Target id: _cell.reciprocal_length_b 261s Target id: _refln.a_calc 261s Target id: _atom_type_scat.dispersion 261s Found explicit loop category alias: s for atom_type_scat 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.vector_b 261s Target id: geom_torsion 261s Syntax error at position 1410, line 159131 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 261s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 261s r = errorfunc(token) 261s ^^^^^^^^^^^^^^^^ 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: _atom_sites_cartn_transform.mat_33 261s Target id: _cell.reciprocal_length_c 261s Target id: _atom_sites_cartn_transform.mat_23 261s Target id: _diffrn_orient_refln.hkl 261s Found explicit loop category alias: a for diffrn_orient_refln 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_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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 %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_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: _refln.f_squared_meas 261s Target id: _atom_sites_cartn_transform.mat_12 261s Target id: _cell_measurement_refln.hkl 261s Found explicit loop category alias: c for cell_measurement_refln 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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 262s 262s Target id: _refln.f_meas 262s Target id: _cell.reciprocal_angle_alpha 262s Found explicit loop category alias: c for cell 262s Target id: _refln.f_squared_meas_su 262s Target id: _space_group_symop.seitz_matrix 262s Target id: _exptl_crystal.f_000 262s Target id: _refln.form_factor_table 262s Found explicit loop category alias: r for refln 262s Target id: _model_site.adp_eigen_system 262s Target id: _model_site.radius_contact 262s Found explicit loop category alias: m for model_site 262s Found category used as item tag: subscribing 262s Set sub_subject to atom_type 262s Target id: _atom_sites_cartn_transform.mat_31 262s Target id: _cell.reciprocal_vector_a 262s Found explicit loop category alias: c for cell 262s Target id: _geom_hbond.distance_ha 262s Found explicit loop category alias: g for geom_hbond 262s Found category used as item tag: subscribing 262s Set sub_subject to atom_site 262s Found category used as item tag: subscribing 262s Set sub_subject to atom_site 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 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 Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 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 Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 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 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 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 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 '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 demo_dic0.1.1 is a DDLm dictionary 262s Import mode All applied to following frames 262s [] 262s Loopable cats:['diffrn_scan', 'array_structure_list_axis', 'goniometer_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'simple_data_axis', 'diffrn_measurement_axis', 'axis', 'diffrn_scan_simple_frames', 'diffrn_scan_frame', 'diffrn_refln', 'array_structure_list', 'array_intensities', 'diffrn_detector_monolithic_element', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'array_element_size', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_detector', 'array_structure', 'detector_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'full_frame', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple', 'diffrn_scan_frame_monitor', 'simple_array_axis', 'array_data'] 262s Expansion list:{} 262s Expansion cat/obj values: {} 262s Keys for categories{'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], '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']], 'simple_array_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']]} 262s Doing full dictionary initialisation 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.number_of_scanned_axes 262s Found explicit loop category alias: ds for diffrn_scan 262s Target id: _array_structure_list.id 262s Target id: _diffrn_scan.frame_id_start 262s Found explicit loop category alias: ds for diffrn_scan 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.array_data', '_scan_array_data.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['_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.index', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.direction'} 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.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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 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: _axis.key 262s Target id: _diffrn_scan_simple.axis_id 262s Found explicit loop category alias: dss for diffrn_scan_simple 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.array_data', '_scan_array_data.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['_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: _diffrn_scan_simple_frames.id 262s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 262s Target id: _axis.offset_convention2 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_frame.key 262s Target id: _diffrn_data_frame.detector_element_key 262s Target id: _axis.vector[2] 262s Target id: _simple_array_axis.vector_convention2 262s Found explicit loop category alias: saa for simple_array_axis 262s Target id: _axis.vector[3] 262s Target id: _full_frame.frame_id 262s Target id: _axis.vector_convention2 262s Target id: _full_frame.scan_id 262s Target id: _diffrn_detector.number_of_elements 262s Found explicit loop category alias: dd for diffrn_detector 262s Target id: _diffrn_scan.number_of_detectors 262s Target id: _diffrn_detector_element.key 262s Target id: _array_structure_list_axis.id 262s Target id: _axis.vector[1] 262s Target id: _diffrn_scan_axis.key 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.scan_id', '_diffrn_scan_simple.axis_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: 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.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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.vector_convention2', '_axis.system', '_axis.rotation', '_axis.offset_convention2', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.type', '_axis.vector[2]', '_axis.vector', '_axis.depends_on', '_axis.offset[2]', '_axis.id', '_axis.offset[1]', '_axis.vector[1]', '_axis.rotation_axis', '_axis.key', '_axis.offset[3]', '_axis.offset'} 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: array_data 262s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 262s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_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['_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_data_frame.key 262s Found explicit loop category alias: ddf for diffrn_data_frame 262s Target id: _diffrn_detector_monolithic_element.key 262s Target id: _axis.offset 262s All recursive calls will set allow_defaults to False 262s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 262s Aliases for _diffrn_detector_monolithic_element.key: [] 262s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 262s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 262s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_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_element.key', '_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_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units'} 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.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_axes', '_diffrn_detector.diffrn_id', '_diffrn_detector.id'] 262s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 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: {'number_of_elements', 'diffrn_id', 'make', 'gain_setting', 'layer_thickness', 'id', 'description', 'number_of_axes'} 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'] 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'], 17: ['_diffrn_detector_monolithic.id']} 262s Fixing item order for ['_diffrn_detector_monolithic.id'] 262s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 262s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 262s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 262s Aliases for _diffrn_detector_element.key: [] 262s Executing function for _diffrn_detector_element.key: 262s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 262s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 262s Function passed variables 'element1' 'adscq210-sn457' 262s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 262s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 262s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 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', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 262s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 262s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 262s Source dataname set: {'detector_id', 'key', 'reference_center_slow', 'reference_center_fast', 'id', 'reference_center_units'} 262s Target dataname set: {'id', 'detector_id', 'key'} 262s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 262s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 262s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 262s Source dataname set: {'id'} 262s Target dataname set: {'id', 'detector_id', 'key'} 262s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 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 Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 262s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 262s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 262s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 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', '_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']} 262s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 262s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 262s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s 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']}. 264s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 264s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s 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']} 264s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 264s **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']} 264s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 264s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s p,q = ['ADSCQ210-SN457'] 264s [['element1', 'adscq210-sn457']] 264s CIF_CORE3.0.06 is a DDLm dictionary 264s Import mode All applied to following frames 265s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 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.yR52m6/build.xeA/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.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 265s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 265s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 265s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 265s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 265s Doing full dictionary initialisation 265s Target id: _reflns_shell.d_res_limits 265s Found explicit loop category alias: s for reflns_shell 265s Target id: _cell.reciprocal_vector_b 265s Found explicit loop category alias: c for cell 265s Target id: _refine_diff.density_min 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: _refine_ls.f_calc_precision 265s Target id: _space_group.multiplicity 265s Target id: _atom_sites_cartn_transform.matrix 265s Target id: _cell.volume 265s Found explicit loop category alias: c for cell 265s Target id: _atom_site.tensor_beta 265s Found explicit loop category alias: a for atom_site 265s Target id: _reflns.limit_min 265s Found explicit loop category alias: t for reflns 265s Target id: _atom_type_scat.dispersion_real 265s Found explicit loop category alias: q for atom_type_scat 265s Target id: _atom_type_scat.hi_ang_fox_coeffs 265s Found explicit loop category alias: t for atom_type_scat 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: _model_site.fract_xyz 265s Found explicit loop category alias: m for model_site 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Target id: _exptl_crystal_face.hkl 265s Found explicit loop category alias: f for exptl_crystal_face 265s Target id: _atom_sites_cartn_transform.vector 265s Target id: _cell.reciprocal_vector_c 265s Found explicit loop category alias: c for cell 265s Target id: _refln.f_calc 265s Target id: _cell.metric_tensor 265s Found explicit loop category alias: c for cell 265s Target id: _atom_sites_cartn_transform.mat_13 265s Target id: _display_colour.rgb 265s Found explicit loop category alias: c for display_colour 265s Target id: _diffrn_refln.hkl 265s Found explicit loop category alias: a for diffrn_refln 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: _diffrn_orient_matrix.ubij 265s Found explicit loop category alias: o for diffrn_orient_matrix 265s Target id: _atom_sites_fract_transform.vector 265s Found explicit loop category alias: t for atom_sites_fract_transform 265s Target id: _model_site.adp_matrix_beta 265s Found explicit loop category alias: m for model_site 265s Set sub_subject to atom_site 265s Set sub_subject to space_group_symop 265s Target id: _atom_type.number_in_cell 265s Found explicit loop category alias: t for atom_type 265s Target id: _refine_diff.density_max 265s Target id: _model_site.type_symbol 265s Target id: _refln.d_spacing 265s Target id: _exptl_crystal.density_diffrn 265s Target id: _atom_sites_cartn_transform.mat_11 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: _cell.reciprocal_orthogonal_matrix 265s Target id: _space_group_symop.rt 265s Target id: _reflns.limit_max 265s Found explicit loop category alias: t for reflns 265s Target id: _atom_type_scat.dispersion_imag 265s Found explicit loop category alias: q for atom_type_scat 265s Target id: _cell.reciprocal_metric_tensor 265s Found explicit loop category alias: c for cell 265s Target id: _atom_sites_cartn_transform.mat_21 265s Target id: _refln.intensity_calc 265s Target id: _cell.reciprocal_angle_gamma 265s Found explicit loop category alias: c for cell 265s Target id: _refln.phase_calc 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: _exptl_crystal.colour 265s Target id: _diffrn_standard_refln.hkl 265s Found explicit loop category alias: d for diffrn_standard_refln 265s Target id: _refine_ls.r_factor_all 265s Target id: _atom_sites_fract_transform.matrix 265s Found explicit loop category alias: a for atom_sites_fract_transform 265s Target id: _atom_type.radius_contact 265s Target id: _space_group_symop.id 265s Target id: _refln.b_calc 265s Target id: _refine_diff.density_rms 265s Target id: _cell.orthogonal_matrix 265s Found explicit loop category alias: c for cell 265s Target id: _cell.vector_c 265s Target id: _diffrn_reflns_transf_matrix.tij 265s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 265s Target id: _atom_site.cartn_xyz 265s Found explicit loop category alias: a for atom_site 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: _diffrn_reflns.limit_max 265s Found explicit loop category alias: t for diffrn_reflns 265s Target id: _refln.b_meas 265s Target id: _cell.convert_uij_to_betaij 265s Found explicit loop category alias: c for cell 265s Target id: _cell.vector_a 265s Target id: _atom_site_aniso.type_symbol 265s Target id: _atom_type_scat.cromer_mann_coeffs 265s Found explicit loop category alias: t for atom_type_scat 265s Target id: geom_contact 265s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 265s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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_sites_cartn_transform.mat_32 265s Target id: _atom_site.type_symbol 265s Target id: _refln.a_meas 265s Target id: _cell.atomic_mass 265s Target id: _refln.f_meas_su 265s Target id: _cell.convert_uiso_to_uij 265s Found explicit loop category alias: c for cell 265s Target id: _cell.reciprocal_angle_beta 265s Found explicit loop category alias: c for cell 265s Target id: _atom_site.fract_xyz 265s Found explicit loop category alias: a for atom_site 265s Target id: _atom_site.site_symmetry_multiplicity 265s Found explicit loop category alias: a for atom_site 265s Target id: _atom_type.key 265s Target id: _space_group_symop.t 265s Target id: _space_group.crystal_system 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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: _atom_site_aniso.matrix_u 265s Found explicit loop category alias: a for atom_site_aniso 265s Target id: _cell.reciprocal_length_a 265s Target id: _refln.f_squared_calc 265s Target id: _space_group_symop.r 265s Target id: _cell.reciprocal_length_b 265s Target id: _refln.a_calc 265s Target id: _atom_type_scat.dispersion 265s Found explicit loop category alias: s for atom_type_scat 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.vector_b 265s Target id: geom_torsion 265s Syntax error at position 1410, line 165852 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 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 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 265s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 265s r = errorfunc(token) 265s ^^^^^^^^^^^^^^^^ 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: _atom_sites_cartn_transform.mat_33 265s Target id: _cell.reciprocal_length_c 265s Target id: _atom_sites_cartn_transform.mat_23 265s Target id: _diffrn_orient_refln.hkl 265s Found explicit loop category alias: a for diffrn_orient_refln 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_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 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.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 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 %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_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: _refln.f_squared_meas 265s Target id: _atom_sites_cartn_transform.mat_12 265s Target id: _cell_measurement_refln.hkl 265s Found explicit loop category alias: c for cell_measurement_refln 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 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 267s . 267s Target id: _refln.f_meas 267s Target id: _cell.reciprocal_angle_alpha 267s Found explicit loop category alias: c for cell 267s Target id: _refln.f_squared_meas_su 267s Target id: _space_group_symop.seitz_matrix 267s Target id: _exptl_crystal.f_000 267s Target id: _refln.form_factor_table 267s Found explicit loop category alias: r for refln 267s Target id: _model_site.adp_eigen_system 267s Target id: _model_site.radius_contact 267s Found explicit loop category alias: m for model_site 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_type 267s Target id: _atom_sites_cartn_transform.mat_31 267s Target id: _cell.reciprocal_vector_a 267s Found explicit loop category alias: c for cell 267s Target id: _geom_hbond.distance_ha 267s Found explicit loop category alias: g for geom_hbond 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s 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 }"] 267s 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 }'] 267s 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 }"] 267s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 267s 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 }'] 267s 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 }"] 267s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 267s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 267s def SymKey (s,ciffile): 267s if s=='.': 267s n = 1 267s 267s else: 267s n = int( s[0]) 267s 267s SymKey = n 267s 267s 267s return SymKey 267s 267s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 267s def SeitzFromJones (j,ciffile): 267s joneschrs = "123456xyz/,+- " 267s 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') 267s 267s axis = 0 267s 267s sign = 1 267s 267s inum = 0 267s 267s for i in range(0,numpy.subtract(len( j),1)+1,1): 267s c = j[i] 267s if c not in joneschrs: 267s print( 'illegal char in symmetry xyz') 267s 267s 267s if c==' ': 267s continue 267s 267s 267s if c==',': 267s axis = drel_runtime.aug_add(axis,1) 267s inum = 0 267s 267s sign = 1 267s 267s 267s elif c=='+': 267s sign = drel_runtime.drel_dot(+1,1) 267s 267s elif c=='-': 267s sign = drel_runtime.drel_dot(-1,1) 267s 267s elif c=='x': 267s s[axis,0] = sign 267s 267s elif c=='y': 267s s[axis,1] = sign 267s 267s elif c=='z': 267s s[axis,2] = sign 267s 267s else: 267s if inum==0: 267s m = int( c) 267s 267s if inum==1 and c!='/': 267s print( 'illegal num in symmetry xyz') 267s 267s 267s if inum==2: 267s n = int( c) 267s if n==5: 267s print( 'illegal translation in symmetry xyz') 267s 267s 267s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 267s 267s sign = 1 267s 267s 267s 267s inum = drel_runtime.aug_add(inum,1) 267s 267s 267s 267s 267s 267s SeitzFromJones = s 267s 267s 267s return SeitzFromJones 267s 267s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 267s def Symop (n,t,ciffile): 267s d = drel_runtime.drel_add(t,5) 267s 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])) 267s 267s 267s return Symop 267s 267s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 267s def AtomType (s,ciffile): 267s m = len( s) 267s n = 1 267s 267s if m>1 and s[1] not in '0123456789': 267s n = 2 267s 267s 267s if m>2 and s[2] in '+-': 267s n = 3 267s 267s 267s if m>3 and s[3] in '+-': 267s n = 4 267s 267s 267s AtomType = s[0:n] 267s 267s 267s return AtomType 267s 267s Set sub_subject to space_group_symop 267s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 267s def SymEquiv (c,x,ciffile): 267s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 267s 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)) 267s 267s 267s return SymEquiv 267s 267s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 267s def SymLat (s,ciffile): 267s if s[0]==' ': 267s v = StarList([5,5,5]) 267s 267s else: 267s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 267s 267s SymLat = numpy.subtract(v,5) 267s 267s 267s return SymLat 267s 267s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 267s def Closest (v,w,ciffile): 267s d = numpy.subtract(v,w) 267s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 267s 267s Closest = list( [drel_runtime.drel_add(v,t),t]) 267s 267s 267s return Closest 267s 267s CIF_CORE3.0.06 is a DDLm dictionary 267s Import mode All applied to following frames 268s ['_atom_site_aniso.b_13_su', '_atom_site.cartn_x_su', '_atom_site.label_component_0', '_diffrn_orient_matrix.ub_21', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_peak', '_geom_torsion.atom_site_label_3', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.vec_1', '_geom_angle.atom_site_label_3', '_atom_site.label_component_4', '_reflns.limit_l_max', '_atom_sites_fract_transform.mat_22', '_exptl_crystal_face.diffr_phi', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_reflns.limit_h_max', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_12', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.cromer_mann_a2', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_reflns.limit_k_min', '_atom_site.fract_x', '_reflns.limit_k_max', '_atom_site_aniso.u_13_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12_su', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_atom_site_aniso.u_23', '_atom_site.label', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.21', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_33_su', '_atom_site.label_component_3', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_22', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_2', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_b1', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_total', '_atom_type_scat.dispersion_real_cu', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_geom_angle.site_symmetry_1', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_13', '_atom_site.fract_z', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.index_h', '_geom_bond.atom_site_label_2', '_diffrn_standard_refln.index_k', '_cell.angle_gamma_su', '_atom_type.display_colour', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_psi', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_phi', '_atom_site.cartn_y', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.b_13', '_exptl_crystal_appearance.hue', '_cell.length_a_su', '_atom_site.fract_z_su', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns_transf_matrix.23', '_display_colour.green', '_atom_site.cartn_x', '_geom_hbond.site_symmetry_d', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_sites_cartn_transform.mat_32', '_geom_contact.site_symmetry_1', '_reflns.limit_h_min', '_cell.length_b', '_atom_site_aniso.u_12', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_net', '_space_group.name_schoenflies', '_atom_site_aniso.b_33_su', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_11', '_atom_type.electron_count', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_y_su', '_atom_type.radius_bond', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_refln.angle_psi', '_cell.angle_gamma', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_33', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_chi', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_l', '_refln.index_h', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_diffrn_refln.index_h', '_atom_site_aniso.u_33', '_exptl_crystal_face.diffr_psi', '_cell.angle_beta', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23_su', '_diffrn_orient_matrix.ub_12', '_atom_type.atomic_number', '_cell.angle_alpha', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_11', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_33', '_atom_type_scat.cromer_mann_a4', '_cell.length_b_su', '_cell_measurement_refln.index_l', '_display_colour.hue', '_refln.index_l', '_cell.length_a', '_geom_angle.site_symmetry_3', '_diffrn_orient_refln.angle_omega', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_22_su', '_atom_sites_cartn_transform.mat_22', '_cell_measurement_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_source.target', '_diffrn_refln.index_k', '_diffrn_reflns.limit_l_max', '_model_site.display_colour', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_12', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha_su', '_atom_site.fract_y_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_reflns.limit_l_min', '_display_colour.blue', '_cell.length_c', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_11', '_geom_hbond.atom_site_label_d', '_refln.index_k', '_atom_site_aniso.b_23', '_diffrn_refln.angle_theta', '_exptl_crystal_face.index_h', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_bg_2', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_kappa', '_cell.angle_beta_su'] 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.yR52m6/build.xeA/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.yR52m6/build.xeA/src/dictionaries/templ_enum.cif to cached dictionaries 268s Loopable cats:['reflns_scale', 'diffrn_attenuator', 'display_colour', 'diffrn_orient_refln', 'publ_body', 'citation_editor', 'chemical_conn_atom', 'audit_link', 'diffrn_standard_refln', 'journal_index', 'reflns_class', 'chemical_conn_bond', 'geom_hbond', 'publ_author', 'valence_param', 'valence_ref', 'publ_contact_author', 'space_group_symop', 'exptl_crystal_face', 'diffrn_reflns_class', 'geom_contact', 'diffrn_scale_group', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'diffrn_refln', 'reflns_shell', 'publ_manuscript_incl_extra', 'atom_site_aniso', 'diffrn_radiation_wavelength', 'atom_site', 'geom_torsion', 'refln', 'model_site', 'audit_author', 'space_group_wyckoff', 'citation_author', 'atom_type', 'atom_type_scat', 'geom_angle', 'refine_ls_class', 'audit_contact_author', 'citation'] 268s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 268s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3']} 268s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'publ_body': [['_publ_body.label']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], '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']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'citation': [['_citation.id']]} 268s Doing full dictionary initialisation 268s Target id: _reflns_shell.d_res_limits 268s Found explicit loop category alias: s for reflns_shell 268s Target id: _cell.reciprocal_vector_b 268s Found explicit loop category alias: c for cell 268s Target id: _refine_diff.density_min 268s Target id: _geom_angle.value 268s Found explicit loop category alias: a for geom_angle 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _refine_ls.f_calc_precision 268s Target id: _space_group.multiplicity 268s Target id: _atom_sites_cartn_transform.matrix 268s Target id: _cell.volume 268s Found explicit loop category alias: c for cell 268s Target id: _atom_site.tensor_beta 268s Found explicit loop category alias: a for atom_site 268s Target id: _reflns.limit_min 268s Found explicit loop category alias: t for reflns 268s Target id: _atom_type_scat.dispersion_real 268s Found explicit loop category alias: q for atom_type_scat 268s Target id: _atom_type_scat.hi_ang_fox_coeffs 268s Found explicit loop category alias: t for atom_type_scat 268s Target id: _model_site.radius_bond 268s Found explicit loop category alias: m for model_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_type 268s Target id: _model_site.fract_xyz 268s Found explicit loop category alias: m for model_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _exptl_crystal_face.hkl 268s Found explicit loop category alias: f for exptl_crystal_face 268s Target id: _atom_sites_cartn_transform.vector 268s Target id: _cell.reciprocal_vector_c 268s Found explicit loop category alias: c for cell 268s Target id: _refln.f_calc 268s Target id: _cell.metric_tensor 268s Found explicit loop category alias: c for cell 268s Target id: _atom_sites_cartn_transform.mat_13 268s Target id: _display_colour.rgb 268s Found explicit loop category alias: c for display_colour 268s Target id: _diffrn_refln.hkl 268s Found explicit loop category alias: a for diffrn_refln 268s Target id: _geom_hbond.distance_da 268s Found explicit loop category alias: g for geom_hbond 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _diffrn_orient_matrix.ubij 268s Found explicit loop category alias: o for diffrn_orient_matrix 268s Target id: _atom_sites_fract_transform.vector 268s Found explicit loop category alias: t for atom_sites_fract_transform 268s Target id: _model_site.adp_matrix_beta 268s Found explicit loop category alias: m for model_site 268s Set sub_subject to atom_site 268s Set sub_subject to space_group_symop 268s Target id: _atom_type.number_in_cell 268s Found explicit loop category alias: t for atom_type 268s Target id: _refine_diff.density_max 268s Target id: _model_site.type_symbol 268s Target id: _refln.d_spacing 268s Target id: _exptl_crystal.density_diffrn 268s Target id: _atom_sites_cartn_transform.mat_11 268s Target id: _geom_bond.distance 268s Found explicit loop category alias: b for geom_bond 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _cell.reciprocal_orthogonal_matrix 268s Target id: _space_group_symop.rt 268s Target id: _reflns.limit_max 268s Found explicit loop category alias: t for reflns 268s Target id: _atom_type_scat.dispersion_imag 268s Found explicit loop category alias: q for atom_type_scat 268s Target id: _cell.reciprocal_metric_tensor 268s Found explicit loop category alias: c for cell 268s Target id: _atom_sites_cartn_transform.mat_21 268s Target id: _refln.intensity_calc 268s Target id: _cell.reciprocal_angle_gamma 268s Found explicit loop category alias: c for cell 268s Target id: _refln.phase_calc 268s Target id: _refln.f_complex 268s Found explicit loop category alias: r for refln 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_type_scat 268s Target id: _exptl_crystal.colour 268s Target id: _diffrn_standard_refln.hkl 268s Found explicit loop category alias: d for diffrn_standard_refln 268s Target id: _refine_ls.r_factor_all 268s Target id: _atom_sites_fract_transform.matrix 268s Found explicit loop category alias: a for atom_sites_fract_transform 268s Target id: _atom_type.radius_contact 268s Target id: _space_group_symop.id 268s Target id: _refln.b_calc 268s Target id: _refine_diff.density_rms 268s Target id: _cell.orthogonal_matrix 268s Found explicit loop category alias: c for cell 268s Target id: _cell.vector_c 268s Target id: _diffrn_reflns_transf_matrix.tij 268s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 268s Target id: _atom_site.cartn_xyz 268s Found explicit loop category alias: a for atom_site 268s Target id: _geom_hbond.distance_dh 268s Found explicit loop category alias: g for geom_hbond 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _diffrn_reflns.limit_max 268s Found explicit loop category alias: t for diffrn_reflns 268s Target id: _refln.b_meas 268s Target id: _cell.convert_uij_to_betaij 268s Found explicit loop category alias: c for cell 268s Target id: _cell.vector_a 268s Target id: _atom_site_aniso.type_symbol 268s Target id: _atom_type_scat.cromer_mann_coeffs 268s Found explicit loop category alias: t for atom_type_scat 268s Target id: geom_contact 268s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 268s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for __pi1 in __loop_range1: 268s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 268s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 268s 268s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range2 = range(len(ciffile[__pycitems[0]])) 268s for __pi2 in __loop_range2: 268s if ciffile["_model_site.symop"][__pi2]!='1_555': 268s continue 268s 268s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 268s 268s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 268s 268s label = ciffile["_model_site.label"][__pi2] 268s 268s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_space_group_symop.id'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range3 = range(len(ciffile[__pycitems[0]])) 268s for ns in __loop_range3: 268s 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]) 268s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 268s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 268s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 268s tran = list( StarList([i,j,k])) 268s bxyz = drel_runtime.drel_add(axyz,tran) 268s 268s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 268s 268s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 268s 268s if dradc: 268s continue 268s 268s 268s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 268s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 268s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 268s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 268s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 268s 268s 268s 268s 268s 268s 268s 268s 268s 268s 268s 268s 268s Target id: _atom_sites_cartn_transform.mat_32 268s Target id: _atom_site.type_symbol 268s Target id: _refln.a_meas 268s Target id: _cell.atomic_mass 268s Target id: _refln.f_meas_su 268s Target id: _cell.convert_uiso_to_uij 268s Found explicit loop category alias: c for cell 268s Target id: _cell.reciprocal_angle_beta 268s Found explicit loop category alias: c for cell 268s Target id: _atom_site.fract_xyz 268s Found explicit loop category alias: a for atom_site 268s Target id: _atom_site.site_symmetry_multiplicity 268s Found explicit loop category alias: a for atom_site 268s Target id: _atom_type.key 268s Target id: _space_group_symop.t 268s Target id: _space_group.crystal_system 268s Target id: geom_bond 268s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 268s dmin = ciffile['_geom.bond_distance_min'] 268s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for i in __loop_range1: 268s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 268s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range2 = range(len(ciffile[__pycitems[0]])) 268s for j in __loop_range2: 268s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 268s continue 268s 268s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 268s 268s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 268s continue 268s 268s 268s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 268s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 268s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 268s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 268s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 268s 268s 268s 268s 268s 268s 268s Target id: _atom_site_aniso.matrix_u 268s Found explicit loop category alias: a for atom_site_aniso 268s Target id: _cell.reciprocal_length_a 268s Target id: _refln.f_squared_calc 268s Target id: _space_group_symop.r 268s Target id: _cell.reciprocal_length_b 268s Target id: _refln.a_calc 268s Target id: _atom_type_scat.dispersion 268s Found explicit loop category alias: s for atom_type_scat 268s Target id: _geom_contact.distance 268s Found explicit loop category alias: c for geom_contact 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _cell.vector_b 268s Target id: geom_torsion 268s Syntax error at position 1410, line 171906 token =, value = 268s Surrounding text: .atom_site_label_1 = m1.label 268s .atom_site_label_2 *= m2.label 268s .atom_site_label_3 = m3.label 268s 268s Syntax error in method for geom_torsion; leaving as is 268s ("", 'SyntaxError()') 268s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 268s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 268s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 268s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 268s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 268s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 268s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 268s tok = call_errorfunc(self.errorfunc, errtoken, self) 268s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 268s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 268s r = errorfunc(token) 268s ^^^^^^^^^^^^^^^^ 268s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 268s raise SyntaxError 268s None 268s Target id: _atom_sites_cartn_transform.mat_33 268s Target id: _cell.reciprocal_length_c 268s Target id: _atom_sites_cartn_transform.mat_23 268s Target id: _diffrn_orient_refln.hkl 268s Found explicit loop category alias: a for diffrn_orient_refln 268s Target id: model_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_type 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_type 268s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 268s atomlist = list() 268s __pyallitems = {'_atom_site.fract_z_su', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_33_su', '_atom_site.label_component_0', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_3', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11_su', '_atom_site.fract_x_su', '_atom_site.Cartn_z', '_atom_site.restraints', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33_su', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_5', '_atom_site_aniso.U_11_su', '_atom_site.calc_attached_atom', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.refinement_flags', '_atom_site_aniso.B_22', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site_aniso.U_12_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.description', '_atom_site.disorder_assembly', '_atom_site.refinement_flags_adp', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.constraints', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label_component_2', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.label'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_atom_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for __pi1 in __loop_range1: 268s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 268s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 268s 268s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 268s 268s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 268s 268s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 268s 268s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 268s 268s 268s molelist = list() 268s dmin = ciffile['_geom.bond_distance_min'] 268s m = 0 268s n = 0 268s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 268s if m1!=0: 268s continue 268s 268s m = drel_runtime.aug_add(m,1) 268s 268s n = drel_runtime.aug_add(n,1) 268s 268s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 268s 268s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 268s 268s while True: 268s connect = "no" 268s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 268s if m2!=m: 268s continue 268s 268s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 268s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 268s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_space_group_symop.id'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range2 = range(len(ciffile[__pycitems[0]])) 268s for ns in __loop_range2: 268s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 268s bxyz,tran = Closest( axyz,a2,ciffile) 268s 268s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 268s 268s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 268s 268s if d>dmin and d %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_atom_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for __pi1 in __loop_range1: 268s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 268s if type not in typelist: 268s typelist = drel_runtime.aug_append(typelist,type) 268s 268s 268s 268s for type in copy(typelist): 268s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 268s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 268s 268s 268s 268s Target id: _geom_hbond.angle_dha 268s Found explicit loop category alias: a for geom_hbond 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _refln.f_squared_meas 268s Target id: _atom_sites_cartn_transform.mat_12 268s Target id: _cell_measurement_refln.hkl 268s Found explicit loop category alias: c for cell_measurement_refln 268s Target id: geom_angle 268s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 268s dmin = ciffile['_geom.bond_distance_min'] 268s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for i in __loop_range1: 268s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 268s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range2 = range(len(ciffile[__pycitems[0]])) 268s for j in __loop_range2: 268s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 268s continue 268s 268s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 268s 268s d1 = numpy.linalg.norm( v1) 268s 268s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 268s continue 268s 268s 268s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 268s 268s __pyallitems = {'_model_site.fract_xyz', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.type_symbol', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.index', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.label'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range3 = range(len(ciffile[__pycitems[0]])) 268s __loop_range3 = [a for a in __loop_range3 if a > j] 268s for k in __loop_range3: 268s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 268s continue 268s 268s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 268s 268s d2 = numpy.linalg.norm( v2) 268s 268s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 268s continue 268s 268s 268s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 268s 268s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 268s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 268s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 268s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 268s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 268s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 268s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 268s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 268s 268s 268s 268s 268s 268s 268s 269s 269s Target id: _refln.f_meas 269s Target id: _cell.reciprocal_angle_alpha 269s Found explicit loop category alias: c for cell 269s Target id: _refln.f_squared_meas_su 269s Target id: _space_group_symop.seitz_matrix 269s Target id: _exptl_crystal.f_000 269s Target id: _refln.form_factor_table 269s Found explicit loop category alias: r for refln 269s Target id: _model_site.adp_eigen_system 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_sites_cartn_transform.mat_31 269s Target id: _cell.reciprocal_vector_a 269s Found explicit loop category alias: c for cell 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 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 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 Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 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 Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 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 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 269s 269s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 269s def Symop (n,t,ciffile): 269s d = drel_runtime.drel_add(t,5) 269s 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])) 269s 269s 269s return Symop 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 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 '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 demo_dic0.1.1 is a DDLm dictionary 269s Import mode All applied to following frames 269s [] 269s Loopable cats:['diffrn_scan', 'array_structure_list_axis', 'goniometer_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'simple_data_axis', 'diffrn_measurement_axis', 'axis', 'diffrn_scan_simple_frames', 'diffrn_scan_frame', 'diffrn_refln', 'array_structure_list', 'array_intensities', 'diffrn_detector_monolithic_element', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'array_element_size', 'diffrn_data_frame', 'diffrn_detector_axis', 'diffrn_detector', 'array_structure', 'detector_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'full_frame', 'diffrn_scan_axis', 'diffrn_radiation', 'scan_array_data', 'diffrn_scan_simple', 'diffrn_scan_frame_monitor', 'simple_array_axis', 'array_data'] 269s Expansion list:{} 269s Expansion cat/obj values: {} 269s Keys for categories{'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], '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']], 'simple_array_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']]} 269s Doing full dictionary initialisation 269s Target id: _full_frame.id 269s Target id: _simple_array_axis.offset_convention2 269s Found explicit loop category alias: saa for simple_array_axis 269s Target id: _diffrn_scan.number_of_scanned_axes 269s Found explicit loop category alias: ds for diffrn_scan 269s Target id: _array_structure_list.id 269s Target id: _diffrn_scan.frame_id_start 269s Found explicit loop category alias: ds for diffrn_scan 269s Target id: simple_data_axis 269s Set sub_subject to diffrn_scan 269s Set sub_subject to full_frame 269s Set sub_subject to diffrn_scan_simple 269s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 269s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 269s for __pi1 in __loop_range1: 269s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 269s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 269s 269s frame_key = StarList([scan_id,one_frame_id]) 269s 269s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 269s 269s maxprec = 0 269s 269s __pyallitems = {'_array_structure_list.index', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.direction'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 269s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 269s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 269s precedence = ciffile["_array_structure_list.precedence"][__pi2] 269s 269s maxprec = max( StarList([maxprec,precedence])) 269s 269s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 269s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 269s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 269s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 269s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 269s 269s 269s 269s 269s 269s 269s 269s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 269s __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')]}) 269s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 269s 269s 269s 269s 269s Target id: _axis.vector 269s Target id: _scan_array_data.array_data 269s Found explicit loop category alias: sad for scan_array_data 269s Set sub_subject to diffrn_scan 269s Set sub_subject to diffrn_scan_frame 269s Set sub_subject to full_frame 269s Set sub_subject to array_data 269s Target id: _axis.key 269s Target id: _diffrn_scan_simple.axis_id 269s Found explicit loop category alias: dss for diffrn_scan_simple 269s Target id: diffrn_scan_simple_frames 269s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 269s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 269s for __pi1 in __loop_range1: 269s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 269s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 269s __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)]]}) 269s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 269s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 269s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 269s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 269s __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))])]}) 269s 269s 269s 269s 269s Target id: _diffrn_scan_simple_frames.id 269s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 269s Target id: _axis.offset_convention2 269s Target id: diffrn_scan_frame 269s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 269s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 269s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 269s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 269s 269s 269s 269s Target id: _diffrn_scan_frame.key 269s Target id: _diffrn_data_frame.detector_element_key 269s Target id: _axis.vector[2] 269s Target id: _simple_array_axis.vector_convention2 269s Found explicit loop category alias: saa for simple_array_axis 269s Target id: _axis.vector[3] 269s Target id: _full_frame.frame_id 269s Target id: _axis.vector_convention2 269s Target id: _full_frame.scan_id 269s Target id: _diffrn_detector.number_of_elements 269s Found explicit loop category alias: dd for diffrn_detector 269s Target id: _diffrn_scan.number_of_detectors 269s Target id: _diffrn_detector_element.key 269s Target id: _array_structure_list_axis.id 269s Target id: _axis.vector[1] 269s Target id: _diffrn_scan_axis.key 269s Target id: scan_array_data 269s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 269s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 269s 269s 269s 269s Target id: simple_array_axis 269s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 269s seen_sets = list() 269s seen_axes = list() 269s coupled_sets = list() 269s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 269s for __pi1 in __loop_range1: 269s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 269s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 269s 269s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 269s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 269s 269s else: 269s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 269s 269s 269s 269s coupled_axes = list() 269s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.variant'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 269s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 269s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 269s 269s 269s __pyallitems = {'_axis.vector_convention2', '_axis.system', '_axis.rotation', '_axis.offset_convention2', '_axis.equipment', '_axis.equipment_component', '_axis.vector[3]', '_axis.type', '_axis.vector[2]', '_axis.vector', '_axis.depends_on', '_axis.offset[2]', '_axis.id', '_axis.offset[1]', '_axis.vector[1]', '_axis.rotation_axis', '_axis.key', '_axis.offset[3]', '_axis.offset'} 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['_axis.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 __pi2 in __loop_range2: 269s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 269s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 269s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 269s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 269s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 269s 269s 269s 269s 269s Target id: array_data 269s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 269s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 269s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 269s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 269s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 269s 269s 269s 269s 270s Target id: _diffrn_data_frame.key 270s Found explicit loop category alias: ddf for diffrn_data_frame 270s Target id: _diffrn_detector_monolithic_element.key 270s Target id: _axis.offset 270s All recursive calls will set allow_defaults to False 270s Recursion watch: call stack: ['_detector_axis.id'] 270s Aliases for _detector_axis.id: [] 270s **Now constructing category detector_axis using DDLm attributes** 270s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 270s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 270s Aliases for _axis.key: [] 270s Executing function for _axis.key: 270s _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'] 270s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 270s Function passed variables 'goniometer_phi' 'goniometer' 270s Function passed variables 'source' 'source' 270s Function passed variables 'gravity' 'gravity' 270s Function passed variables 'detector_z' 'detector' 270s Function passed variables 'detector_y' 'detector' 270s Function passed variables 'detector_x' 'detector' 270s Function passed variables 'detector_pitch' 'detector' 270s Function passed variables 'element_x' 'detector' 270s Function passed variables 'element_y' 'detector' 270s Adding _axis.key, found pre-existing names: ['_axis.type', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector[3]', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment', '_axis.id', '_axis.vector[1]', '_axis.offset[2]'] 270s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 270s _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']] 270s 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']} 270s 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']] 270s Source dataname set: {'rotation', 'vector', 'equipment_component', 'vector_2', 'offset_1', 'type', 'offset_convention2', 'offset', 'equipment', 'key', 'system', 'id', 'vector_1', 'vector_3', 'depends_on', 'offset_2', 'rotation_axis', 'vector_convention2', 'offset_3'} 270s Target dataname set: {'type', 'vector_convention2', 'vector', 'id', 'offset'} 270s Projecting through following datanames from axis to detector_axis{'type', 'offset', 'vector', 'vector_convention2'} 270s _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']] 270s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 270s _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']] 270s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 270s Aliases for _axis.offset: [] 270s Executing function for _axis.offset: 270s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 270s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 270s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 270s Function passed variables 0.0 0.0 0.0 270s Function passed variables 0.0 0.0 0.0 270s Function passed variables 0.0 0.0 0.0 270s Function passed variables 0.0 0.0 0.0 270s Function passed variables 0.0 0.0 0.0 270s Function passed variables 0.0 0.0 0.0 270s Function passed variables 0.0 0.0 0.0 270s Function passed variables -105.108 107.865 0.0 270s Function passed variables 0.0 0.0 0.0 270s Adding _axis.offset, found pre-existing names: ['_axis.type', '_axis.key', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector[3]', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment', '_axis.id', '_axis.vector[1]', '_axis.offset[2]'] 270s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 270s _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]] 270s 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.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']} 270s 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]] 270s _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']] 270s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 270s Aliases for _axis.vector: [] 270s Executing function for _axis.vector: 270s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 270s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 270s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 270s Function passed variables 1.0 0.0 0.0 270s Function passed variables 0.0 0.0 1.0 270s Function passed variables 0.0 -1.0 0.0 270s Function passed variables 0.0 0.0 -1.0 270s Function passed variables 0.0 1.0 0.0 270s Function passed variables 1.0 0.0 0.0 270s Function passed variables 0.0 1.0 0.0 270s Function passed variables 1.0 0.0 0.0 270s Function passed variables 0.0 1.0 0.0 270s Adding _axis.vector, found pre-existing names: ['_axis.type', '_axis.key', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector[3]', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment', '_axis.id', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset'] 270s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 270s _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]] 270s 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.offset', '_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']} 270s 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]] 270s _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']] 270s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 270s Aliases for _axis.vector_convention2: [] 270s Executing function for _axis.vector_convention2: 270s _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]] 270s Function passed variables array([1., 0., 0.]) 270s Multiply -1 and 1 270s Multiply -1 and 1 270s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 270s [ 0, 1, 0], 270s [ 0, 0, -1]]) 270s Function passed variables array([0., 0., 1.]) 270s Multiply -1 and 1 270s Multiply -1 and 1 270s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 270s [ 0, 1, 0], 270s [ 0, 0, -1]]) 270s Function passed variables array([ 0., -1., 0.]) 270s Multiply -1 and 1 270s Multiply -1 and 1 270s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 270s [ 0, 1, 0], 270s [ 0, 0, -1]]) 270s Function passed variables array([ 0., 0., -1.]) 270s Multiply -1 and 1 270s Multiply -1 and 1 270s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 270s [ 0, 1, 0], 270s [ 0, 0, -1]]) 270s Function passed variables array([0., 1., 0.]) 270s Multiply -1 and 1 270s Multiply -1 and 1 270s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 270s [ 0, 1, 0], 270s [ 0, 0, -1]]) 270s Function passed variables array([1., 0., 0.]) 270s Multiply -1 and 1 270s Multiply -1 and 1 270s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 270s [ 0, 1, 0], 270s [ 0, 0, -1]]) 270s Function passed variables array([0., 1., 0.]) 270s Multiply -1 and 1 270s Multiply -1 and 1 270s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 270s [ 0, 1, 0], 270s [ 0, 0, -1]]) 270s Function passed variables array([1., 0., 0.]) 270s Multiply -1 and 1 270s Multiply -1 and 1 270s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 270s [ 0, 1, 0], 270s [ 0, 0, -1]]) 270s Function passed variables array([0., 1., 0.]) 270s Multiply -1 and 1 270s Multiply -1 and 1 270s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 270s [ 0, 1, 0], 270s [ 0, 0, -1]]) 270s Adding _axis.vector_convention2, found pre-existing names: ['_axis.type', '_axis.vector', '_axis.key', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector[3]', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment', '_axis.id', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset'] 270s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 270s _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]] 270s 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.offset', '_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']}. 270s 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]] 270s Adding _detector_axis.id, found pre-existing names: [] 270s _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']] 270s _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']] 270s _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']] 270s 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.offset', '_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'], 17: ['_detector_axis.id']} 270s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id'] 270s _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']] 270s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 270s 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.offset', '_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'], 17: ['_detector_axis.id', '_detector_axis.type']} 270s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.type', '_detector_axis.id'] 270s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 270s _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]] 270s 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.offset', '_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'], 17: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.offset']} 270s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.type', '_detector_axis.offset', '_detector_axis.id'] 270s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 270s _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]] 270s 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.offset', '_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'], 17: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.offset', '_detector_axis.vector']} 270s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.type', '_detector_axis.vector', '_detector_axis.offset', '_detector_axis.id'] 270s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 270s _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]] 270s 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.offset', '_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'], 17: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.offset', '_detector_axis.vector', '_detector_axis.vector_convention2']} 270s Fixing item order for ['_detector_axis.id'] 270s **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.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]], '_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]]} 270s 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']] 270s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 270s DDL_DIC3.11.05 is a DDLm dictionary 270s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 270s Expansion list:{} 270s Expansion cat/obj values: {} 272s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]}......... 272s DDL_DIC3.11.05 is a DDLm dictionary 272s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 272s DDL_DIC3.11.05 is a DDLm dictionary 272s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 272s DDL_DIC3.11.05 is a DDLm dictionary 272s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 272s DDL_DIC3.11.05 is a DDLm dictionary 272s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 272s DDL_DIC3.11.05 is a DDLm dictionary 272s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 272s New name: _external_cat.junkjunk 272s New name: _some_other_cat.more_junk 272s 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'] 272s DDL_DIC3.11.05 is a DDLm dictionary 272s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 272s DDL_DIC3.11.05 is a DDLm dictionary 272s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 272s DDL_DIC3.11.05 is a DDLm dictionary 272s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 272s DDL_DIC3.11.05 is a DDLm dictionary 272s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 272s Expansion list:{} 272s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]}....... 273s DDL_DIC3.11.08 is a DDLm dictionary 273s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 273s New name: _external_cat.junkjunk 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 273s New name: _description.junkjunk 273s Real name for new definition is _description.junkjunk 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 273s New name: _description.junkjunk 273s 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'] 273s Writing DDL_DIC, 273s All blocks output. 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]}.../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 273s self.setUp() 273s ResourceWarning: Enable tracemalloc to get the object allocation traceback 274s ............../tmp/autopkgtest.yR52m6/build.xeA/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 274s cif_as_text = open('tests/test.cif','r').read() 274s ResourceWarning: Enable tracemalloc to get the object allocation traceback 274s .....6:17: Trying to find one of data_value_1, start_sc_line 274s > _item_3 [can_have_bracket_here_if_1.0] 274s > ^ 274s ....6:17: Trying to find one of data_value_1, start_sc_line 274s > _item_3 [can_have_bracket_here_if_1.0] 274s > ^ 274s ................................./tmp/autopkgtest.yR52m6/build.xeA/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 274s open(self.testfile,"w").write(self.cf.WriteOut()) 274s ResourceWarning: Enable tracemalloc to get the object allocation traceback 274s ./tmp/autopkgtest.yR52m6/build.xeA/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 274s open(self.testfile,"w").write(self.cf.WriteOut()) 274s ResourceWarning: Enable tracemalloc to get the object allocation traceback 274s ./tmp/autopkgtest.yR52m6/build.xeA/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 274s open(self.testfile,"w").write(self.cf.WriteOut()) 274s ResourceWarning: Enable tracemalloc to get the object allocation traceback 274s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 274s > _item_1 ''' ''' ''' 274s > ^ 274s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 274s > _item_1 """ """ """ 274s > ^ 274s ./tmp/autopkgtest.yR52m6/build.xeA/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 274s s = open("tests/cif_template.cif","r").read() 274s ResourceWarning: Enable tracemalloc to get the object allocation traceback 274s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 274s template_string = open(template_file).read() 274s ResourceWarning: Enable tracemalloc to get the object allocation traceback 274s 274s DDL_DIC3.11.05 is a DDLm dictionary 274s Loopable cats:['description_example', 'dictionary_audit', 'dictionary_valid', 'alias', 'category_key', 'dictionary_xref', 'method', 'enumeration_default', 'enumeration_set'] 274s Expansion list:{} 274s Expansion cat/obj values: {} 274s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_valid': [['_dictionary_valid.application']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']]} 274s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 274s WARNING: ValidCifFile will be removed in the next release. 274s anbf_novel1.0 is a DDL1 dictionary 274s 1 invalid items found 274s 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 274s Writing Testblock, 274s All blocks output. 274s Writing tough_one, 274s Found line folded string for prefixing... 274s All blocks output. 274s Found prefix CIF:> 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Testblock, 274s All blocks output. 274s Writing Test, 274s All blocks output. 274s 274s loop_ 274s _Item_Name_1 274s _item_name#2 274s _item_%$#3 274s 1 'hello' 15.462 274s 2 'good_bye' -99.34 274s 3 'a space' 10804 274s 4 '# 4' 0.0001 274s _non_loop_item 'Non loop string item' 274s _number_item 15.65 274s _planet 'Saturn' 274s _satellite 'Titan' 274s _rings 'True' 274s loop_ 274s _ck_1 274s _Ck_2 274s _stuff 274s '1' 'ho' 'Q' 274s '1' 'ho' 'W' 274s '1' 'ho' 'E' 274s '2' 'ho' 'R' 274s '2' 'ho' 'T' 274s '2' 'ho' 'Y' 274s '3' 'ho' 'U' 274s '3' 'ho' 'I' 274s '3' 'ho' 'O' 274s Compound keyed packet: ['2', 'b', 'Y'] 274s Keyed packet: [2, 'good_bye', -99.34] 274s Test pack: [1, 'hello', 15.462] 274s Test pack: [2, 'good_bye', -99.34] 274s Test pack: [3, 'a space', 10804] 274s Test pack: [4, '# 4', 0.0001] 274s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 274s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 274s Before packet removal 274s 274s loop_ 274s _Item_Name_1 274s _item_name#2 274s _item_%$#3 274s 1 'hello' 15.462 274s 2 'good_bye' -99.34 274s 3 'a space' 10804 274s 4 '# 4' 0.0001 274s _non_loop_item 'Non loop string item' 274s _number_item 15.65 274s _planet 'Saturn' 274s _satellite 'Titan' 274s _rings 'True' 274s loop_ 274s _ck_1 274s _Ck_2 274s _stuff 274s '1' 'r' 'Q' 274s '1' 'g' 'W' 274s '1' 'b' 'E' 274s '2' 'r' 'R' 274s '2' 'g' 'T' 274s '2' 'b' 'Y' 274s '3' 'r' 'U' 274s '3' 'g' 'I' 274s '3' 'b' 'O' 274s After packet 3 removal: 274s Keyed packet: [2, 'good_bye', -99.34] 274s Keyed packet: [4, '# 4', 0.0001] 274s After packet removal: 274s 274s loop_ 274s _Item_Name_1 274s _item_name#2 274s _item_%$#3 274s 1 'hello' 15.462 274s 2 'good_bye' -99.34 274s 4 '# 4' 0.0001 274s _non_loop_item 'Non loop string item' 274s _number_item 15.65 274s _planet 'Saturn' 274s _satellite 'Titan' 274s _rings 'True' 274s loop_ 274s _ck_1 274s _Ck_2 274s _stuff 274s '1' 'r' 'Q' 274s '1' 'g' 'W' 274s '1' 'b' 'E' 274s '2' 'r' 'R' 274s '2' 'g' 'T' 274s '2' 'b' 'Y' 274s '3' 'r' 'U' 274s '3' 'g' 'I' 274s '3' 'b' 'O' 274s Writing Toplevel, 274s All blocks output. 274s 274s ########################################################################## 274s # Crystallographic Information Format file 274s # Produced by PyCifRW module 274s # 274s # This is a CIF file. CIF has been adopted by the International 274s # Union of Crystallography as the standard for data archiving and 274s # transmission. 274s # 274s # For information on this file format, follow the CIF links at 274s # http://www.iucr.org 274s ########################################################################## 274s 274s data_Toplevel 274s 274s 274s save_1 274s 274s _s1_item1 b 274s 274s save_ 274s 274s 274s save_12 274s 274s _s12_item1 c 274s 274s save_ 274s 274s 274s save_13 274s 274s _s13_item1 d 274s 274s save_ 274s 274s 274s save_2 274s 274s _s2_item1 f 274s 274s save_ 274s 274s 274s save_21 274s 274s _s21_item1 g 274s 274s save_ 274s 274s 274s save_211 274s 274s _s211_item1 h 274s 274s save_ 274s 274s 274s save_212 274s 274s _s212_item1 i 274s 274s save_ 274s 274s 274s save_22 274s 274s _s22_item1 j 274s 274s save_ 274s 274s 274s save_toplevel 274s 274s _item_1 k 274s 274s save_ 274s 274s _item_1 a 274s _item_2 e 274s Writing testblock, 274s All blocks output. 274s Writing testblock, 274s All blocks output. 274s vector is ['1', '2', '3'] 274s Writing testblock, 274s All blocks output. 274s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 274s next end 1 274s next end 78 274s Start 11, last_end 1 274s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 274s Start 29, last_end 1 274s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 274s next end 1 274s next end 78 274s Start 11, last_end 1 274s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11}. 274s Start 29, last_end 1 274s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 274s next end 1 274s next end 78 274s Start 11, last_end 1 274s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 274s Start 29, last_end 1 274s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 274s Writing test, 274s All blocks output. 274s . 274s ---------------------------------------------------------------------- 274s Ran 182 tests in 128.402s 274s 274s OK (skipped=1, expected failures=2) 274s autopkgtest [19:46:33]: test command1: -----------------------] 275s autopkgtest [19:46:34]: test command1: - - - - - - - - - - results - - - - - - - - - - 275s command1 PASS 276s autopkgtest [19:46:35]: test pybuild-autopkgtest: preparing testbed 277s Reading package lists... 277s Building dependency tree... 277s Reading state information... 277s Starting pkgProblemResolver with broken count: 0 277s Starting 2 pkgProblemResolver with broken count: 0 277s Done 278s The following additional packages will be installed: 278s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 278s cpp-14-powerpc64le-linux-gnu cpp-powerpc64le-linux-gnu debhelper debugedit 278s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 278s g++-14-powerpc64le-linux-gnu g++-powerpc64le-linux-gnu gcc gcc-14 278s gcc-14-powerpc64le-linux-gnu gcc-powerpc64le-linux-gnu gettext iconx 278s intltool-debian libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl 278s libexpat1-dev libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 278s libisl23 libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 278s libmpc3 libpython3-all-dev libpython3-dev libpython3.12-dev libpython3.13 278s libpython3.13-dev libpython3.13-minimal libpython3.13-stdlib libquadmath0 278s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 278s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 278s python3-iniconfig python3-packaging python3-pluggy python3-pytest 278s python3.12-dev python3.13 python3.13-dev python3.13-minimal tex-common 278s zlib1g-dev 278s Suggested packages: 278s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-14-locales 278s cpp-14-doc dh-make flit python3-build python3-installer python3-wheel 278s gcc-14-doc gcc-multilib manpages-dev flex bison gdb gcc-doc 278s gdb-powerpc64le-linux-gnu gettext-doc libasprintf-dev libgettextpo-dev 278s libstdc++-14-doc libtool-doc gfortran | fortran95-compiler gcj-jdk m4-doc 278s libmail-box-perl python3.13-venv python3.13-doc binfmt-support 278s Recommended packages: 278s libarchive-cpio-perl javascript-common libltdl-dev texlive 278s libmail-sendmail-perl 278s The following NEW packages will be installed: 278s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 278s cpp cpp-14 cpp-14-powerpc64le-linux-gnu cpp-powerpc64le-linux-gnu debhelper 278s debugedit dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 278s g++-14-powerpc64le-linux-gnu g++-powerpc64le-linux-gnu gcc gcc-14 278s gcc-14-powerpc64le-linux-gnu gcc-powerpc64le-linux-gnu gettext iconx 278s intltool-debian libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl 278s libexpat1-dev libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 278s libisl23 libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 278s libmpc3 libpython3-all-dev libpython3-dev libpython3.12-dev libpython3.13 278s libpython3.13-dev libpython3.13-minimal libpython3.13-stdlib libquadmath0 278s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 278s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 278s python3-iniconfig python3-packaging python3-pluggy python3-pytest 278s python3.12-dev python3.13 python3.13-dev python3.13-minimal tex-common 278s zlib1g-dev 278s 0 upgraded, 72 newly installed, 0 to remove and 0 not upgraded. 278s Need to get 86.9 MB/86.9 MB of archives. 278s After this operation, 329 MB of additional disk space will be used. 278s Get:1 /tmp/autopkgtest.yR52m6/2-autopkgtest-satdep.deb autopkgtest-satdep ppc64el 0 [804 B] 278s Get:2 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpython3.13-minimal ppc64el 3.13.0-2 [881 kB] 278s Get:3 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3.13-minimal ppc64el 3.13.0-2 [2302 kB] 278s Get:4 http://ftpmaster.internal/ubuntu plucky/main ppc64el m4 ppc64el 1.4.19-4build1 [278 kB] 278s Get:5 http://ftpmaster.internal/ubuntu plucky/main ppc64el autoconf all 2.72-3 [382 kB] 278s Get:6 http://ftpmaster.internal/ubuntu plucky/main ppc64el autotools-dev all 20220109.1 [44.9 kB] 278s Get:7 http://ftpmaster.internal/ubuntu plucky/main ppc64el automake all 1:1.16.5-1.3ubuntu1 [558 kB] 278s Get:8 http://ftpmaster.internal/ubuntu plucky/main ppc64el autopoint all 0.22.5-2 [616 kB] 279s Get:9 http://ftpmaster.internal/ubuntu plucky/main ppc64el libisl23 ppc64el 0.27-1 [882 kB] 279s Get:10 http://ftpmaster.internal/ubuntu plucky/main ppc64el libmpc3 ppc64el 1.3.1-1build2 [62.1 kB] 279s Get:11 http://ftpmaster.internal/ubuntu plucky/main ppc64el cpp-14-powerpc64le-linux-gnu ppc64el 14.2.0-8ubuntu1 [10.5 MB] 279s Get:12 http://ftpmaster.internal/ubuntu plucky/main ppc64el cpp-14 ppc64el 14.2.0-8ubuntu1 [1034 B] 279s Get:13 http://ftpmaster.internal/ubuntu plucky/main ppc64el cpp-powerpc64le-linux-gnu ppc64el 4:14.1.0-2ubuntu1 [5456 B] 279s Get:14 http://ftpmaster.internal/ubuntu plucky/main ppc64el cpp ppc64el 4:14.1.0-2ubuntu1 [22.5 kB] 279s Get:15 http://ftpmaster.internal/ubuntu plucky/main ppc64el libcc1-0 ppc64el 14.2.0-8ubuntu1 [48.1 kB] 279s Get:16 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgomp1 ppc64el 14.2.0-8ubuntu1 [161 kB] 279s Get:17 http://ftpmaster.internal/ubuntu plucky/main ppc64el libitm1 ppc64el 14.2.0-8ubuntu1 [31.9 kB] 279s Get:18 http://ftpmaster.internal/ubuntu plucky/main ppc64el libasan8 ppc64el 14.2.0-8ubuntu1 [2945 kB] 279s Get:19 http://ftpmaster.internal/ubuntu plucky/main ppc64el liblsan0 ppc64el 14.2.0-8ubuntu1 [1322 kB] 279s Get:20 http://ftpmaster.internal/ubuntu plucky/main ppc64el libtsan2 ppc64el 14.2.0-8ubuntu1 [2695 kB] 279s Get:21 http://ftpmaster.internal/ubuntu plucky/main ppc64el libubsan1 ppc64el 14.2.0-8ubuntu1 [1191 kB] 279s Get:22 http://ftpmaster.internal/ubuntu plucky/main ppc64el libquadmath0 ppc64el 14.2.0-8ubuntu1 [158 kB] 279s Get:23 http://ftpmaster.internal/ubuntu plucky/main ppc64el libgcc-14-dev ppc64el 14.2.0-8ubuntu1 [1619 kB] 279s Get:24 http://ftpmaster.internal/ubuntu plucky/main ppc64el gcc-14-powerpc64le-linux-gnu ppc64el 14.2.0-8ubuntu1 [20.6 MB] 280s Get:25 http://ftpmaster.internal/ubuntu plucky/main ppc64el gcc-14 ppc64el 14.2.0-8ubuntu1 [528 kB] 280s Get:26 http://ftpmaster.internal/ubuntu plucky/main ppc64el gcc-powerpc64le-linux-gnu ppc64el 4:14.1.0-2ubuntu1 [1222 B] 280s Get:27 http://ftpmaster.internal/ubuntu plucky/main ppc64el gcc ppc64el 4:14.1.0-2ubuntu1 [5006 B] 280s Get:28 http://ftpmaster.internal/ubuntu plucky/main ppc64el libstdc++-14-dev ppc64el 14.2.0-8ubuntu1 [2673 kB] 280s Get:29 http://ftpmaster.internal/ubuntu plucky/main ppc64el g++-14-powerpc64le-linux-gnu ppc64el 14.2.0-8ubuntu1 [12.0 MB] 280s Get:30 http://ftpmaster.internal/ubuntu plucky/main ppc64el g++-14 ppc64el 14.2.0-8ubuntu1 [19.9 kB] 280s Get:31 http://ftpmaster.internal/ubuntu plucky/main ppc64el g++-powerpc64le-linux-gnu ppc64el 4:14.1.0-2ubuntu1 [968 B] 280s Get:32 http://ftpmaster.internal/ubuntu plucky/main ppc64el g++ ppc64el 4:14.1.0-2ubuntu1 [1090 B] 280s Get:33 http://ftpmaster.internal/ubuntu plucky/main ppc64el build-essential ppc64el 12.10ubuntu1 [4936 B] 280s Get:34 http://ftpmaster.internal/ubuntu plucky/main ppc64el libdebhelper-perl all 13.20ubuntu1 [94.2 kB] 280s Get:35 http://ftpmaster.internal/ubuntu plucky/main ppc64el libtool all 2.4.7-7build1 [166 kB] 280s Get:36 http://ftpmaster.internal/ubuntu plucky/main ppc64el dh-autoreconf all 20 [16.1 kB] 280s Get:37 http://ftpmaster.internal/ubuntu plucky/main ppc64el libarchive-zip-perl all 1.68-1 [90.2 kB] 280s Get:38 http://ftpmaster.internal/ubuntu plucky/main ppc64el libfile-stripnondeterminism-perl all 1.14.0-1 [20.1 kB] 280s Get:39 http://ftpmaster.internal/ubuntu plucky/main ppc64el dh-strip-nondeterminism all 1.14.0-1 [5058 B] 280s Get:40 http://ftpmaster.internal/ubuntu plucky/main ppc64el debugedit ppc64el 1:5.1-1 [52.1 kB] 280s Get:41 http://ftpmaster.internal/ubuntu plucky/main ppc64el dwz ppc64el 0.15-1build6 [142 kB] 280s Get:42 http://ftpmaster.internal/ubuntu plucky/main ppc64el gettext ppc64el 0.22.5-2 [1082 kB] 280s Get:43 http://ftpmaster.internal/ubuntu plucky/main ppc64el intltool-debian all 0.35.0+20060710.6 [23.2 kB] 280s Get:44 http://ftpmaster.internal/ubuntu plucky/main ppc64el po-debconf all 1.0.21+nmu1 [233 kB] 280s Get:45 http://ftpmaster.internal/ubuntu plucky/main ppc64el debhelper all 13.20ubuntu1 [893 kB] 280s Get:46 http://ftpmaster.internal/ubuntu plucky/universe ppc64el dh-python all 6.20241024 [112 kB] 280s Get:47 http://ftpmaster.internal/ubuntu plucky/main ppc64el libxpm4 ppc64el 1:3.5.17-1build2 [49.9 kB] 280s Get:48 http://ftpmaster.internal/ubuntu plucky/universe ppc64el iconx ppc64el 9.5.24a-2 [200 kB] 280s Get:49 http://ftpmaster.internal/ubuntu plucky/main ppc64el libexpat1-dev ppc64el 2.6.2-2 [149 kB] 280s Get:50 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 280s Get:51 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 280s Get:52 http://ftpmaster.internal/ubuntu plucky/main ppc64el libjs-sphinxdoc all 7.4.7-4 [158 kB] 280s Get:53 http://ftpmaster.internal/ubuntu plucky/main ppc64el zlib1g-dev ppc64el 1:1.3.dfsg+really1.3.1-1ubuntu1 [902 kB] 280s Get:54 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpython3.12-dev ppc64el 3.12.7-3 [6136 kB] 280s Get:55 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el libpython3-dev ppc64el 3.12.7-1 [10.3 kB] 280s Get:56 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpython3.13-stdlib ppc64el 3.13.0-2 [2148 kB] 281s Get:57 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpython3.13 ppc64el 3.13.0-2 [2527 kB] 281s Get:58 http://ftpmaster.internal/ubuntu plucky/main ppc64el libpython3.13-dev ppc64el 3.13.0-2 [5958 kB] 281s Get:59 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el libpython3-all-dev ppc64el 3.12.7-1 [916 B] 281s Get:60 http://ftpmaster.internal/ubuntu plucky/universe ppc64el pybuild-plugin-autopkgtest all 6.20241024 [1746 B] 281s Get:61 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3.13 ppc64el 3.13.0-2 [719 kB] 281s Get:62 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el python3-all ppc64el 3.12.7-1 [888 B] 281s Get:63 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3.12-dev ppc64el 3.12.7-3 [505 kB] 281s Get:64 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el python3-dev ppc64el 3.12.7-1 [26.7 kB] 281s Get:65 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3.13-dev ppc64el 3.13.0-2 [507 kB] 281s Get:66 http://ftpmaster.internal/ubuntu plucky-proposed/main ppc64el python3-all-dev ppc64el 3.12.7-1 [912 B] 281s Get:67 http://ftpmaster.internal/ubuntu plucky/universe ppc64el python3-iniconfig all 1.1.1-2 [6024 B] 281s Get:68 http://ftpmaster.internal/ubuntu plucky/main ppc64el python3-packaging all 24.1-1 [41.4 kB] 281s Get:69 http://ftpmaster.internal/ubuntu plucky/universe ppc64el python3-pluggy all 1.5.0-1 [21.0 kB] 281s Get:70 http://ftpmaster.internal/ubuntu plucky/universe ppc64el python3-pytest all 8.3.3-1 [251 kB] 281s Get:71 http://ftpmaster.internal/ubuntu plucky/universe ppc64el tex-common all 6.18 [32.8 kB] 281s Get:72 http://ftpmaster.internal/ubuntu plucky/universe ppc64el noweb ppc64el 2.13-1 [657 kB] 281s Fetched 86.9 MB in 3s (27.5 MB/s) 281s Selecting previously unselected package libpython3.13-minimal:ppc64el. 281s (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 ... 74719 files and directories currently installed.) 281s Preparing to unpack .../00-libpython3.13-minimal_3.13.0-2_ppc64el.deb ... 281s Unpacking libpython3.13-minimal:ppc64el (3.13.0-2) ... 282s Selecting previously unselected package python3.13-minimal. 282s Preparing to unpack .../01-python3.13-minimal_3.13.0-2_ppc64el.deb ... 282s Unpacking python3.13-minimal (3.13.0-2) ... 282s Selecting previously unselected package m4. 282s Preparing to unpack .../02-m4_1.4.19-4build1_ppc64el.deb ... 282s Unpacking m4 (1.4.19-4build1) ... 282s Selecting previously unselected package autoconf. 282s Preparing to unpack .../03-autoconf_2.72-3_all.deb ... 282s Unpacking autoconf (2.72-3) ... 282s Selecting previously unselected package autotools-dev. 282s Preparing to unpack .../04-autotools-dev_20220109.1_all.deb ... 282s Unpacking autotools-dev (20220109.1) ... 282s Selecting previously unselected package automake. 282s Preparing to unpack .../05-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 282s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 282s Selecting previously unselected package autopoint. 282s Preparing to unpack .../06-autopoint_0.22.5-2_all.deb ... 282s Unpacking autopoint (0.22.5-2) ... 282s Selecting previously unselected package libisl23:ppc64el. 282s Preparing to unpack .../07-libisl23_0.27-1_ppc64el.deb ... 282s Unpacking libisl23:ppc64el (0.27-1) ... 282s Selecting previously unselected package libmpc3:ppc64el. 282s Preparing to unpack .../08-libmpc3_1.3.1-1build2_ppc64el.deb ... 282s Unpacking libmpc3:ppc64el (1.3.1-1build2) ... 282s Selecting previously unselected package cpp-14-powerpc64le-linux-gnu. 282s Preparing to unpack .../09-cpp-14-powerpc64le-linux-gnu_14.2.0-8ubuntu1_ppc64el.deb ... 282s Unpacking cpp-14-powerpc64le-linux-gnu (14.2.0-8ubuntu1) ... 282s Selecting previously unselected package cpp-14. 282s Preparing to unpack .../10-cpp-14_14.2.0-8ubuntu1_ppc64el.deb ... 282s Unpacking cpp-14 (14.2.0-8ubuntu1) ... 282s Selecting previously unselected package cpp-powerpc64le-linux-gnu. 282s Preparing to unpack .../11-cpp-powerpc64le-linux-gnu_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 282s Unpacking cpp-powerpc64le-linux-gnu (4:14.1.0-2ubuntu1) ... 282s Selecting previously unselected package cpp. 282s Preparing to unpack .../12-cpp_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 282s Unpacking cpp (4:14.1.0-2ubuntu1) ... 282s Selecting previously unselected package libcc1-0:ppc64el. 282s Preparing to unpack .../13-libcc1-0_14.2.0-8ubuntu1_ppc64el.deb ... 282s Unpacking libcc1-0:ppc64el (14.2.0-8ubuntu1) ... 282s Selecting previously unselected package libgomp1:ppc64el. 282s Preparing to unpack .../14-libgomp1_14.2.0-8ubuntu1_ppc64el.deb ... 282s Unpacking libgomp1:ppc64el (14.2.0-8ubuntu1) ... 282s Selecting previously unselected package libitm1:ppc64el. 282s Preparing to unpack .../15-libitm1_14.2.0-8ubuntu1_ppc64el.deb ... 282s Unpacking libitm1:ppc64el (14.2.0-8ubuntu1) ... 282s Selecting previously unselected package libasan8:ppc64el. 282s Preparing to unpack .../16-libasan8_14.2.0-8ubuntu1_ppc64el.deb ... 282s Unpacking libasan8:ppc64el (14.2.0-8ubuntu1) ... 282s Selecting previously unselected package liblsan0:ppc64el. 282s Preparing to unpack .../17-liblsan0_14.2.0-8ubuntu1_ppc64el.deb ... 282s Unpacking liblsan0:ppc64el (14.2.0-8ubuntu1) ... 283s Selecting previously unselected package libtsan2:ppc64el. 283s Preparing to unpack .../18-libtsan2_14.2.0-8ubuntu1_ppc64el.deb ... 283s Unpacking libtsan2:ppc64el (14.2.0-8ubuntu1) ... 283s Selecting previously unselected package libubsan1:ppc64el. 283s Preparing to unpack .../19-libubsan1_14.2.0-8ubuntu1_ppc64el.deb ... 283s Unpacking libubsan1:ppc64el (14.2.0-8ubuntu1) ... 283s Selecting previously unselected package libquadmath0:ppc64el. 283s Preparing to unpack .../20-libquadmath0_14.2.0-8ubuntu1_ppc64el.deb ... 283s Unpacking libquadmath0:ppc64el (14.2.0-8ubuntu1) ... 283s Selecting previously unselected package libgcc-14-dev:ppc64el. 283s Preparing to unpack .../21-libgcc-14-dev_14.2.0-8ubuntu1_ppc64el.deb ... 283s Unpacking libgcc-14-dev:ppc64el (14.2.0-8ubuntu1) ... 283s Selecting previously unselected package gcc-14-powerpc64le-linux-gnu. 283s Preparing to unpack .../22-gcc-14-powerpc64le-linux-gnu_14.2.0-8ubuntu1_ppc64el.deb ... 283s Unpacking gcc-14-powerpc64le-linux-gnu (14.2.0-8ubuntu1) ... 283s Selecting previously unselected package gcc-14. 283s Preparing to unpack .../23-gcc-14_14.2.0-8ubuntu1_ppc64el.deb ... 283s Unpacking gcc-14 (14.2.0-8ubuntu1) ... 283s Selecting previously unselected package gcc-powerpc64le-linux-gnu. 283s Preparing to unpack .../24-gcc-powerpc64le-linux-gnu_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 283s Unpacking gcc-powerpc64le-linux-gnu (4:14.1.0-2ubuntu1) ... 283s Selecting previously unselected package gcc. 283s Preparing to unpack .../25-gcc_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 283s Unpacking gcc (4:14.1.0-2ubuntu1) ... 283s Selecting previously unselected package libstdc++-14-dev:ppc64el. 283s Preparing to unpack .../26-libstdc++-14-dev_14.2.0-8ubuntu1_ppc64el.deb ... 283s Unpacking libstdc++-14-dev:ppc64el (14.2.0-8ubuntu1) ... 283s Selecting previously unselected package g++-14-powerpc64le-linux-gnu. 283s Preparing to unpack .../27-g++-14-powerpc64le-linux-gnu_14.2.0-8ubuntu1_ppc64el.deb ... 283s Unpacking g++-14-powerpc64le-linux-gnu (14.2.0-8ubuntu1) ... 284s Selecting previously unselected package g++-14. 284s Preparing to unpack .../28-g++-14_14.2.0-8ubuntu1_ppc64el.deb ... 284s Unpacking g++-14 (14.2.0-8ubuntu1) ... 284s Selecting previously unselected package g++-powerpc64le-linux-gnu. 284s Preparing to unpack .../29-g++-powerpc64le-linux-gnu_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 284s Unpacking g++-powerpc64le-linux-gnu (4:14.1.0-2ubuntu1) ... 284s Selecting previously unselected package g++. 284s Preparing to unpack .../30-g++_4%3a14.1.0-2ubuntu1_ppc64el.deb ... 284s Unpacking g++ (4:14.1.0-2ubuntu1) ... 284s Selecting previously unselected package build-essential. 284s Preparing to unpack .../31-build-essential_12.10ubuntu1_ppc64el.deb ... 284s Unpacking build-essential (12.10ubuntu1) ... 284s Selecting previously unselected package libdebhelper-perl. 284s Preparing to unpack .../32-libdebhelper-perl_13.20ubuntu1_all.deb ... 284s Unpacking libdebhelper-perl (13.20ubuntu1) ... 284s Selecting previously unselected package libtool. 284s Preparing to unpack .../33-libtool_2.4.7-7build1_all.deb ... 284s Unpacking libtool (2.4.7-7build1) ... 284s Selecting previously unselected package dh-autoreconf. 284s Preparing to unpack .../34-dh-autoreconf_20_all.deb ... 284s Unpacking dh-autoreconf (20) ... 284s Selecting previously unselected package libarchive-zip-perl. 284s Preparing to unpack .../35-libarchive-zip-perl_1.68-1_all.deb ... 284s Unpacking libarchive-zip-perl (1.68-1) ... 284s Selecting previously unselected package libfile-stripnondeterminism-perl. 284s Preparing to unpack .../36-libfile-stripnondeterminism-perl_1.14.0-1_all.deb ... 284s Unpacking libfile-stripnondeterminism-perl (1.14.0-1) ... 284s Selecting previously unselected package dh-strip-nondeterminism. 284s Preparing to unpack .../37-dh-strip-nondeterminism_1.14.0-1_all.deb ... 284s Unpacking dh-strip-nondeterminism (1.14.0-1) ... 284s Selecting previously unselected package debugedit. 284s Preparing to unpack .../38-debugedit_1%3a5.1-1_ppc64el.deb ... 284s Unpacking debugedit (1:5.1-1) ... 284s Selecting previously unselected package dwz. 284s Preparing to unpack .../39-dwz_0.15-1build6_ppc64el.deb ... 284s Unpacking dwz (0.15-1build6) ... 284s Selecting previously unselected package gettext. 284s Preparing to unpack .../40-gettext_0.22.5-2_ppc64el.deb ... 284s Unpacking gettext (0.22.5-2) ... 284s Selecting previously unselected package intltool-debian. 284s Preparing to unpack .../41-intltool-debian_0.35.0+20060710.6_all.deb ... 284s Unpacking intltool-debian (0.35.0+20060710.6) ... 284s Selecting previously unselected package po-debconf. 284s Preparing to unpack .../42-po-debconf_1.0.21+nmu1_all.deb ... 284s Unpacking po-debconf (1.0.21+nmu1) ... 284s Selecting previously unselected package debhelper. 284s Preparing to unpack .../43-debhelper_13.20ubuntu1_all.deb ... 284s Unpacking debhelper (13.20ubuntu1) ... 284s Selecting previously unselected package dh-python. 284s Preparing to unpack .../44-dh-python_6.20241024_all.deb ... 284s Unpacking dh-python (6.20241024) ... 285s Selecting previously unselected package libxpm4:ppc64el. 285s Preparing to unpack .../45-libxpm4_1%3a3.5.17-1build2_ppc64el.deb ... 285s Unpacking libxpm4:ppc64el (1:3.5.17-1build2) ... 285s Selecting previously unselected package iconx. 285s Preparing to unpack .../46-iconx_9.5.24a-2_ppc64el.deb ... 285s Unpacking iconx (9.5.24a-2) ... 285s Selecting previously unselected package libexpat1-dev:ppc64el. 285s Preparing to unpack .../47-libexpat1-dev_2.6.2-2_ppc64el.deb ... 285s Unpacking libexpat1-dev:ppc64el (2.6.2-2) ... 285s Selecting previously unselected package libjs-jquery. 285s Preparing to unpack .../48-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 285s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 285s Selecting previously unselected package libjs-underscore. 285s Preparing to unpack .../49-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 285s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 285s Selecting previously unselected package libjs-sphinxdoc. 285s Preparing to unpack .../50-libjs-sphinxdoc_7.4.7-4_all.deb ... 285s Unpacking libjs-sphinxdoc (7.4.7-4) ... 285s Selecting previously unselected package zlib1g-dev:ppc64el. 285s Preparing to unpack .../51-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu1_ppc64el.deb ... 285s Unpacking zlib1g-dev:ppc64el (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 285s Selecting previously unselected package libpython3.12-dev:ppc64el. 285s Preparing to unpack .../52-libpython3.12-dev_3.12.7-3_ppc64el.deb ... 285s Unpacking libpython3.12-dev:ppc64el (3.12.7-3) ... 285s Selecting previously unselected package libpython3-dev:ppc64el. 285s Preparing to unpack .../53-libpython3-dev_3.12.7-1_ppc64el.deb ... 285s Unpacking libpython3-dev:ppc64el (3.12.7-1) ... 285s Selecting previously unselected package libpython3.13-stdlib:ppc64el. 285s Preparing to unpack .../54-libpython3.13-stdlib_3.13.0-2_ppc64el.deb ... 285s Unpacking libpython3.13-stdlib:ppc64el (3.13.0-2) ... 285s Selecting previously unselected package libpython3.13:ppc64el. 285s Preparing to unpack .../55-libpython3.13_3.13.0-2_ppc64el.deb ... 285s Unpacking libpython3.13:ppc64el (3.13.0-2) ... 285s Selecting previously unselected package libpython3.13-dev:ppc64el. 285s Preparing to unpack .../56-libpython3.13-dev_3.13.0-2_ppc64el.deb ... 285s Unpacking libpython3.13-dev:ppc64el (3.13.0-2) ... 286s Selecting previously unselected package libpython3-all-dev:ppc64el. 286s Preparing to unpack .../57-libpython3-all-dev_3.12.7-1_ppc64el.deb ... 286s Unpacking libpython3-all-dev:ppc64el (3.12.7-1) ... 286s Selecting previously unselected package pybuild-plugin-autopkgtest. 286s Preparing to unpack .../58-pybuild-plugin-autopkgtest_6.20241024_all.deb ... 286s Unpacking pybuild-plugin-autopkgtest (6.20241024) ... 286s Selecting previously unselected package python3.13. 286s Preparing to unpack .../59-python3.13_3.13.0-2_ppc64el.deb ... 286s Unpacking python3.13 (3.13.0-2) ... 286s Selecting previously 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autopkgtest-satdep (0) ... 286s Setting up dh-python (6.20241024) ... 286s Setting up python3-iniconfig (1.1.1-2) ... 287s Setting up libxpm4:ppc64el (1:3.5.17-1build2) ... 287s Setting up libarchive-zip-perl (1.68-1) ... 287s Setting up libdebhelper-perl (13.20ubuntu1) ... 287s Setting up m4 (1.4.19-4build1) ... 287s Setting up libgomp1:ppc64el (14.2.0-8ubuntu1) ... 287s Setting up libpython3.13-minimal:ppc64el (3.13.0-2) ... 287s Setting up tex-common (6.18) ... 287s update-language: texlive-base not installed and configured, doing nothing! 287s Setting up autotools-dev (20220109.1) ... 287s Setting up python3-packaging (24.1-1) ... 287s Setting up libexpat1-dev:ppc64el (2.6.2-2) ... 287s Setting up libquadmath0:ppc64el (14.2.0-8ubuntu1) ... 287s Setting up libmpc3:ppc64el (1.3.1-1build2) ... 287s Setting up autopoint (0.22.5-2) ... 287s Setting up autoconf (2.72-3) ... 287s Setting up python3-pluggy (1.5.0-1) ... 288s Setting up libubsan1:ppc64el (14.2.0-8ubuntu1) ... 288s Setting 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(14.2.0-8ubuntu1) ... 291s Setting up python3.13-dev (3.13.0-2) ... 291s Setting up po-debconf (1.0.21+nmu1) ... 291s Setting up gcc-14 (14.2.0-8ubuntu1) ... 291s Setting up gcc-powerpc64le-linux-gnu (4:14.1.0-2ubuntu1) ... 291s Setting up libpython3-all-dev:ppc64el (3.12.7-1) ... 291s Setting up python3-dev (3.12.7-1) ... 291s Setting up cpp (4:14.1.0-2ubuntu1) ... 291s Setting up g++-14 (14.2.0-8ubuntu1) ... 291s Setting up g++-powerpc64le-linux-gnu (4:14.1.0-2ubuntu1) ... 291s Setting up python3-all-dev (3.12.7-1) ... 291s Setting up libtool (2.4.7-7build1) ... 291s Setting up gcc (4:14.1.0-2ubuntu1) ... 291s Setting up dh-autoreconf (20) ... 291s Setting up g++ (4:14.1.0-2ubuntu1) ... 291s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 291s Setting up build-essential (12.10ubuntu1) ... 291s Setting up debhelper (13.20ubuntu1) ... 291s Setting up pybuild-plugin-autopkgtest (6.20241024) ... 291s Setting up autopkgtest-satdep (0) ... 291s Processing triggers for systemd (256.5-2ubuntu4) ... 291s Processing triggers for man-db (2.12.1-3) ... 293s Processing triggers for install-info (7.1.1-1) ... 293s Processing triggers for libc-bin (2.40-1ubuntu3) ... 296s (Reading database ... 78787 files and directories currently installed.) 296s Removing autopkgtest-satdep (0) ... 297s autopkgtest [19:46:56]: test pybuild-autopkgtest: pybuild-autopkgtest 297s autopkgtest [19:46:56]: test pybuild-autopkgtest: [----------------------- 297s pybuild-autopkgtest 298s I: pybuild base:311: cd /tmp/autopkgtest.yR52m6/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 298s ============================= test session starts ============================== 298s platform linux -- Python 3.13.0, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.13 298s cachedir: .pytest_cache 298s rootdir: /tmp/autopkgtest.yR52m6/autopkgtest_tmp/build 298s plugins: typeguard-4.4.1 298s collecting ... collected 182 items 298s 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness FAILED [ 7%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 298s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 298s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 298s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 298s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 298s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 298s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 298s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 298s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 298s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 298s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 298s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 298s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 298s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 298s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 298s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 298s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 298s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 298s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 298s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 298s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 298s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 298s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 298s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 298s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 298s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 298s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 298s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 298s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 298s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 298s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 298s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 298s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 298s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 298s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 298s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 298s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 298s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 299s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 299s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 299s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 299s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 299s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 299s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 299s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut FAILED [ 31%] 299s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning FAILED [ 32%] 299s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame FAILED [ 32%] 300s TestPyCIFRW.py::FileWriteTestCase::testDupName FAILED [ 33%] 300s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict FAILED [ 34%] 300s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut FAILED [ 34%] 300s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock FAILED [ 35%] 301s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData FAILED [ 35%] 301s TestPyCIFRW.py::FileWriteTestCase::testItemChange FAILED [ 36%] 301s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut FAILED [ 36%] 301s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut FAILED [ 37%] 302s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut FAILED [ 37%] 302s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut FAILED [ 38%] 302s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead FAILED [ 39%] 302s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol FAILED [ 39%] 303s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace FAILED [ 40%] 303s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter FAILED [ 40%] 303s TestPyCIFRW.py::FileWriteTestCase::testStringInOut FAILED [ 41%] 303s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop FAILED [ 41%] 303s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 303s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 304s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray FAILED [ 43%] 304s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop FAILED [ 43%] 304s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 304s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 304s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 304s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 304s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 304s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 304s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 304s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 304s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 304s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 304s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 304s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 304s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 304s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 304s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 304s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 304s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 304s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 304s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 304s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 304s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 304s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 304s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 304s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 304s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 304s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 304s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 304s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 309s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 316s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 322s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 322s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 322s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 322s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 322s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 322s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 322s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 323s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 323s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 323s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 323s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 323s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 324s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 324s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 324s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 324s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 324s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 325s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 325s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 325s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 325s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion FAILED [ 71%] 325s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 325s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 325s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 325s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 325s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 326s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 327s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 328s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 328s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 329s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 330s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 330s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 331s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 332s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 333s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 334s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 334s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 335s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 336s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 336s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 336s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 340s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias FAILED [ 84%] 344s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod FAILED [ 84%] 347s TestPyCIFRW.py::DicEvalTestCase::testCellVolume FAILED [ 85%] 351s TestPyCIFRW.py::DicEvalTestCase::testDensity FAILED [ 85%] 355s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem FAILED [ 86%] 358s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 363s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias FAILED [ 87%] 366s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 369s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 373s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 376s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 379s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 382s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 382s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 385s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 388s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 393s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter FAILED [ 92%] 398s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback FAILED [ 93%] 401s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 404s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 407s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 411s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 415s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 419s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 423s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 426s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 431s TestPyCIFRW.py::DicStructureTestCase::testPullBack FAILED [ 98%] 434s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 439s TestPyCIFRW.py::DicStructureTestCase::testTextFilter FAILED [ 99%] 439s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 439s 439s =================================== FAILURES =================================== 439s ____________________ BasicUtilitiesTestCase.testStringiness ____________________ 439s 439s """ 439s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 439s 439s Please note that this module is private. All functions and objects 439s are available in the main ``numpy`` namespace - use that instead. 439s 439s """ 439s 439s import os 439s import warnings 439s 439s from numpy.version import version as __version__ 439s 439s 439s # disables OpenBLAS affinity setting of the main thread that limits 439s # python threads or processes to one core 439s env_added = [] 439s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 439s if envkey not in os.environ: 439s os.environ[envkey] = '1' 439s env_added.append(envkey) 439s 439s try: 439s > from . import multiarray 439s 439s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 439s from . import overrides 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s """Implementation of __array_function__ overrides from NEP-18.""" 439s import collections 439s import functools 439s import os 439s 439s from .._utils import set_module 439s from .._utils._inspect import getargspec 439s > from numpy.core._multiarray_umath import ( 439s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 439s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 439s 439s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 439s 439s During handling of the above exception, another exception occurred: 439s 439s """ 439s NumPy 439s ===== 439s 439s Provides 439s 1. An array object of arbitrary homogeneous items 439s 2. Fast mathematical operations over arrays 439s 3. Linear Algebra, Fourier Transforms, Random Number Generation 439s 439s How to use the documentation 439s ---------------------------- 439s Documentation is available in two forms: docstrings provided 439s with the code, and a loose standing reference guide, available from 439s `the NumPy homepage `_. 439s 439s We recommend exploring the docstrings using 439s `IPython `_, an advanced Python shell with 439s TAB-completion and introspection capabilities. See below for further 439s instructions. 439s 439s The docstring examples assume that `numpy` has been imported as ``np``:: 439s 439s >>> import numpy as np 439s 439s Code snippets are indicated by three greater-than signs:: 439s 439s >>> x = 42 439s >>> x = x + 1 439s 439s Use the built-in ``help`` function to view a function's docstring:: 439s 439s >>> help(np.sort) 439s ... # doctest: +SKIP 439s 439s For some objects, ``np.info(obj)`` may provide additional help. This is 439s particularly true if you see the line "Help on ufunc object:" at the top 439s of the help() page. Ufuncs are implemented in C, not Python, for speed. 439s The native Python help() does not know how to view their help, but our 439s np.info() function does. 439s 439s To search for documents containing a keyword, do:: 439s 439s >>> np.lookfor('keyword') 439s ... # doctest: +SKIP 439s 439s General-purpose documents like a glossary and help on the basic concepts 439s of numpy are available under the ``doc`` sub-module:: 439s 439s >>> from numpy import doc 439s >>> help(doc) 439s ... # doctest: +SKIP 439s 439s Available subpackages 439s --------------------- 439s lib 439s Basic functions used by several sub-packages. 439s random 439s Core Random Tools 439s linalg 439s Core Linear Algebra Tools 439s fft 439s Core FFT routines 439s polynomial 439s Polynomial tools 439s testing 439s NumPy testing tools 439s distutils 439s Enhancements to distutils with support for 439s Fortran compilers support and more (for Python <= 3.11). 439s 439s Utilities 439s --------- 439s test 439s Run numpy unittests 439s show_config 439s Show numpy build configuration 439s matlib 439s Make everything matrices. 439s __version__ 439s NumPy version string 439s 439s Viewing documentation using IPython 439s ----------------------------------- 439s 439s Start IPython and import `numpy` usually under the alias ``np``: `import 439s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 439s examples into the shell. To see which functions are available in `numpy`, 439s type ``np.`` (where ```` refers to the TAB key), or use 439s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 439s down the list. To view the docstring for a function, use 439s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 439s the source code). 439s 439s Copies vs. in-place operation 439s ----------------------------- 439s Most of the functions in `numpy` return a copy of the array argument 439s (e.g., `np.sort`). In-place versions of these functions are often 439s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 439s Exceptions to this rule are documented. 439s 439s """ 439s import sys 439s import warnings 439s 439s from ._globals import _NoValue, _CopyMode 439s # These exceptions were moved in 1.25 and are hidden from __dir__() 439s from .exceptions import ( 439s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 439s TooHardError, AxisError) 439s 439s 439s # If a version with git hash was stored, use that instead 439s from . import version 439s from .version import __version__ 439s 439s # We first need to detect if we're being called as part of the numpy setup 439s # procedure itself in a reliable manner. 439s try: 439s __NUMPY_SETUP__ 439s except NameError: 439s __NUMPY_SETUP__ = False 439s 439s if __NUMPY_SETUP__: 439s sys.stderr.write('Running from numpy source directory.\n') 439s else: 439s # Allow distributors to run custom init code before importing numpy.core 439s from . import _distributor_init 439s 439s try: 439s > from numpy.__config__ import show as show_config 439s 439s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 439s from numpy.core._multiarray_umath import ( 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s """ 439s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 439s 439s Please note that this module is private. All functions and objects 439s are available in the main ``numpy`` namespace - use that instead. 439s 439s """ 439s 439s import os 439s import warnings 439s 439s from numpy.version import version as __version__ 439s 439s 439s # disables OpenBLAS affinity setting of the main thread that limits 439s # python threads or processes to one core 439s env_added = [] 439s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 439s if envkey not in os.environ: 439s os.environ[envkey] = '1' 439s env_added.append(envkey) 439s 439s try: 439s from . import multiarray 439s except ImportError as exc: 439s import sys 439s msg = """ 439s 439s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 439s 439s Importing the numpy C-extensions failed. This error can happen for 439s many reasons, often due to issues with your setup or how NumPy was 439s installed. 439s 439s We have compiled some common reasons and troubleshooting tips at: 439s 439s https://numpy.org/devdocs/user/troubleshooting-importerror.html 439s 439s Please note and check the following: 439s 439s * The Python version is: Python%d.%d from "%s" 439s * The NumPy version is: "%s" 439s 439s and make sure that they are the versions you expect. 439s Please carefully study the documentation linked above for further help. 439s 439s Original error was: %s 439s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 439s __version__, exc) 439s > raise ImportError(msg) 439s E ImportError: 439s E 439s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 439s E 439s E Importing the numpy C-extensions failed. This error can happen for 439s E many reasons, often due to issues with your setup or how NumPy was 439s E installed. 439s E 439s E We have compiled some common reasons and troubleshooting tips at: 439s E 439s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 439s E 439s E Please note and check the following: 439s E 439s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 439s E * The NumPy version is: "1.26.4" 439s E 439s E and make sure that they are the versions you expect. 439s E Please carefully study the documentation linked above for further help. 439s E 439s E Original error was: No module named 'numpy.core._multiarray_umath' 439s 439s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 439s 439s The above exception was the direct cause of the following exception: 439s 439s self = 439s 439s def testStringiness(self): 439s """Check that we can detect string-valued items correctly""" 439s > import numpy 439s 439s TestPyCIFRW.py:134: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s """ 439s NumPy 439s ===== 439s 439s Provides 439s 1. An array object of arbitrary homogeneous items 439s 2. Fast mathematical operations over arrays 439s 3. Linear Algebra, Fourier Transforms, Random Number Generation 439s 439s How to use the documentation 439s ---------------------------- 439s Documentation is available in two forms: docstrings provided 439s with the code, and a loose standing reference guide, available from 439s `the NumPy homepage `_. 439s 439s We recommend exploring the docstrings using 439s `IPython `_, an advanced Python shell with 439s TAB-completion and introspection capabilities. See below for further 439s instructions. 439s 439s The docstring examples assume that `numpy` has been imported as ``np``:: 439s 439s >>> import numpy as np 439s 439s Code snippets are indicated by three greater-than signs:: 439s 439s >>> x = 42 439s >>> x = x + 1 439s 439s Use the built-in ``help`` function to view a function's docstring:: 439s 439s >>> help(np.sort) 439s ... # doctest: +SKIP 439s 439s For some objects, ``np.info(obj)`` may provide additional help. This is 439s particularly true if you see the line "Help on ufunc object:" at the top 439s of the help() page. Ufuncs are implemented in C, not Python, for speed. 439s The native Python help() does not know how to view their help, but our 439s np.info() function does. 439s 439s To search for documents containing a keyword, do:: 439s 439s >>> np.lookfor('keyword') 439s ... # doctest: +SKIP 439s 439s General-purpose documents like a glossary and help on the basic concepts 439s of numpy are available under the ``doc`` sub-module:: 439s 439s >>> from numpy import doc 439s >>> help(doc) 439s ... # doctest: +SKIP 439s 439s Available subpackages 439s --------------------- 439s lib 439s Basic functions used by several sub-packages. 439s random 439s Core Random Tools 439s linalg 439s Core Linear Algebra Tools 439s fft 439s Core FFT routines 439s polynomial 439s Polynomial tools 439s testing 439s NumPy testing tools 439s distutils 439s Enhancements to distutils with support for 439s Fortran compilers support and more (for Python <= 3.11). 439s 439s Utilities 439s --------- 439s test 439s Run numpy unittests 439s show_config 439s Show numpy build configuration 439s matlib 439s Make everything matrices. 439s __version__ 439s NumPy version string 439s 439s Viewing documentation using IPython 439s ----------------------------------- 439s 439s Start IPython and import `numpy` usually under the alias ``np``: `import 439s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 439s examples into the shell. To see which functions are available in `numpy`, 439s type ``np.`` (where ```` refers to the TAB key), or use 439s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 439s down the list. To view the docstring for a function, use 439s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 439s the source code). 439s 439s Copies vs. in-place operation 439s ----------------------------- 439s Most of the functions in `numpy` return a copy of the array argument 439s (e.g., `np.sort`). In-place versions of these functions are often 439s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 439s Exceptions to this rule are documented. 439s 439s """ 439s import sys 439s import warnings 439s 439s from ._globals import _NoValue, _CopyMode 439s # These exceptions were moved in 1.25 and are hidden from __dir__() 439s from .exceptions import ( 439s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 439s TooHardError, AxisError) 439s 439s 439s # If a version with git hash was stored, use that instead 439s from . import version 439s from .version import __version__ 439s 439s # We first need to detect if we're being called as part of the numpy setup 439s # procedure itself in a reliable manner. 439s try: 439s __NUMPY_SETUP__ 439s except NameError: 439s __NUMPY_SETUP__ = False 439s 439s if __NUMPY_SETUP__: 439s sys.stderr.write('Running from numpy source directory.\n') 439s else: 439s # Allow distributors to run custom init code before importing numpy.core 439s from . import _distributor_init 439s 439s try: 439s from numpy.__config__ import show as show_config 439s except ImportError as e: 439s msg = """Error importing numpy: you should not try to import numpy from 439s its source directory; please exit the numpy source tree, and relaunch 439s your python interpreter from there.""" 439s > raise ImportError(msg) from e 439s E ImportError: Error importing numpy: you should not try to import numpy from 439s E its source directory; please exit the numpy source tree, and relaunch 439s E your python interpreter from there. 439s 439s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 439s ____________________ FileWriteTestCase.testApostropheInOut _____________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s ______________________ FileWriteTestCase.testBadBeginning ______________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s _____________________ FileWriteTestCase.testCopySaveFrame ______________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s ________________________ FileWriteTestCase.testDupName _________________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s _______________________ FileWriteTestCase.testEmptyDict ________________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s ____________________ FileWriteTestCase.testEmptyStringInOut ____________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s _______________________ FileWriteTestCase.testFirstBlock _______________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s ______________________ FileWriteTestCase.testGetLoopData _______________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s _______________________ FileWriteTestCase.testItemChange _______________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s ____________________ FileWriteTestCase.testLongStringInOut _____________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s _____________________ FileWriteTestCase.testLoopDataInOut ______________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s ____________________ FileWriteTestCase.testLoopStringInOut _____________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s ______________________ FileWriteTestCase.testNumberInOut _______________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s _____________________ FileWriteTestCase.testPermissiveRead _____________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s _____________________ FileWriteTestCase.testPrefixProtocol _____________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s _____________________ FileWriteTestCase.testSemiWhiteSpace _____________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s _____________________ FileWriteTestCase.testStrayCharacter _____________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s ______________________ FileWriteTestCase.testStringInOut _______________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s _______________________ FileWriteTestCase.testWrongLoop ________________________ 439s 439s self = 439s 439s def setUp(self): 439s """Write out a file, then read it in again. Non alphabetic ordering to 439s check order preservation and mixed case.""" 439s # fill up the block with stuff 439s items = (('_item_1','Some data'), 439s ('_item_3','34.2332'), 439s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s ('_item_2','Some_underline_data'), 439s ('_item_empty',''), 439s ('_item_quote',"'ABC"), 439s ('_item_apost','"def'), 439s ('_item_sws'," \n "), 439s ('_item_bad_beg',"data_journal"), 439s (('_item_5','_item_7','_item_6'), 439s ([1,2,3,4], 439s ['a','b','c','d'], 439s [5,6,7,8])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s # save block items as well 439s s_items = (('_sitem_1','Some save data'), 439s ('_sitem_2','Some_underline_data'), 439s ('_sitem_3','34.2332'), 439s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 439s (('_sitem_5','_sitem_6','_sitem_7'), 439s ([1,2,3,4], 439s [5,6,7,8], 439s ['a','b','c','d'])), 439s (('_string_1','_string_2'), 439s ([';this string begins with a semicolon', 439s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 439s ';just_any_old_semicolon-starting-string'], 439s ['a string with a final quote"', 439s 'a string with a " and a safe\';', 439s 'a string with a final \'']))) 439s self.cf = CifFile.CifBlock(items) 439s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 439s cif['Testblock'] = self.cf 439s # Add some comments 439s self.save_block = CifFile.CifBlock(s_items) 439s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 439s self.cfs = cif["test_save_frame"] 439s outfile = open('tests/test.cif','w') 439s outfile.write(str(cif)) 439s outfile.close() 439s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 439s self.df = self.ef['testblock'] 439s self.dfs = self.ef["test_save_frame"] 439s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 439s # test passing a stream directly 439s tstream = open('tests/test.cif') 439s > CifFile.CifFile(tstream,scantype="flex") 439s 439s TestPyCIFRW.py:616: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 439s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 439s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 439s proto_star = getattr(parser,"input")(prepared) 439s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 439s _token = self._peek('END', 'data_heading') 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 439s tok = self._scanner.token(self._pos, types) 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 439s self.scan(restrict) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , restrict = ('END', 'data_heading') 439s 439s def interp_scan(self, restrict): 439s """Should scan another token and add it to the list, self.tokens, 439s and add the restriction to self.restrictions""" 439s # Prepare accepted pattern list 439s if restrict: 439s # only patterns in the 'restrict' parameter or in self.ignore 439s # are accepted 439s accepted_patterns=[] 439s > for p_name, p_regexp in self.patterns: 439s E AttributeError: 'Scanner' object has no attribute 'patterns' 439s 439s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 439s ----------------------------- Captured stdout call ----------------------------- 439s Writing Testblock, 439s All blocks output. 439s WARNING: using Python scanner although C scanner requested 439s ______________________ SimpleWriteTestCase.testNumpyArray ______________________ 439s 439s """ 439s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 439s 439s Please note that this module is private. All functions and objects 439s are available in the main ``numpy`` namespace - use that instead. 439s 439s """ 439s 439s import os 439s import warnings 439s 439s from numpy.version import version as __version__ 439s 439s 439s # disables OpenBLAS affinity setting of the main thread that limits 439s # python threads or processes to one core 439s env_added = [] 439s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 439s if envkey not in os.environ: 439s os.environ[envkey] = '1' 439s env_added.append(envkey) 439s 439s try: 439s > from . import multiarray 439s 439s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 439s from . import overrides 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s """Implementation of __array_function__ overrides from NEP-18.""" 439s import collections 439s import functools 439s import os 439s 439s from .._utils import set_module 439s from .._utils._inspect import getargspec 439s > from numpy.core._multiarray_umath import ( 439s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 439s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 439s 439s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 439s 439s During handling of the above exception, another exception occurred: 439s 439s """ 439s NumPy 439s ===== 439s 439s Provides 439s 1. An array object of arbitrary homogeneous items 439s 2. Fast mathematical operations over arrays 439s 3. Linear Algebra, Fourier Transforms, Random Number Generation 439s 439s How to use the documentation 439s ---------------------------- 439s Documentation is available in two forms: docstrings provided 439s with the code, and a loose standing reference guide, available from 439s `the NumPy homepage `_. 439s 439s We recommend exploring the docstrings using 439s `IPython `_, an advanced Python shell with 439s TAB-completion and introspection capabilities. See below for further 439s instructions. 439s 439s The docstring examples assume that `numpy` has been imported as ``np``:: 439s 439s >>> import numpy as np 439s 439s Code snippets are indicated by three greater-than signs:: 439s 439s >>> x = 42 439s >>> x = x + 1 439s 439s Use the built-in ``help`` function to view a function's docstring:: 439s 439s >>> help(np.sort) 439s ... # doctest: +SKIP 439s 439s For some objects, ``np.info(obj)`` may provide additional help. This is 439s particularly true if you see the line "Help on ufunc object:" at the top 439s of the help() page. Ufuncs are implemented in C, not Python, for speed. 439s The native Python help() does not know how to view their help, but our 439s np.info() function does. 439s 439s To search for documents containing a keyword, do:: 439s 439s >>> np.lookfor('keyword') 439s ... # doctest: +SKIP 439s 439s General-purpose documents like a glossary and help on the basic concepts 439s of numpy are available under the ``doc`` sub-module:: 439s 439s >>> from numpy import doc 439s >>> help(doc) 439s ... # doctest: +SKIP 439s 439s Available subpackages 439s --------------------- 439s lib 439s Basic functions used by several sub-packages. 439s random 439s Core Random Tools 439s linalg 439s Core Linear Algebra Tools 439s fft 439s Core FFT routines 439s polynomial 439s Polynomial tools 439s testing 439s NumPy testing tools 439s distutils 439s Enhancements to distutils with support for 439s Fortran compilers support and more (for Python <= 3.11). 439s 439s Utilities 439s --------- 439s test 439s Run numpy unittests 439s show_config 439s Show numpy build configuration 439s matlib 439s Make everything matrices. 439s __version__ 439s NumPy version string 439s 439s Viewing documentation using IPython 439s ----------------------------------- 439s 439s Start IPython and import `numpy` usually under the alias ``np``: `import 439s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 439s examples into the shell. To see which functions are available in `numpy`, 439s type ``np.`` (where ```` refers to the TAB key), or use 439s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 439s down the list. To view the docstring for a function, use 439s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 439s the source code). 439s 439s Copies vs. in-place operation 439s ----------------------------- 439s Most of the functions in `numpy` return a copy of the array argument 439s (e.g., `np.sort`). In-place versions of these functions are often 439s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 439s Exceptions to this rule are documented. 439s 439s """ 439s import sys 439s import warnings 439s 439s from ._globals import _NoValue, _CopyMode 439s # These exceptions were moved in 1.25 and are hidden from __dir__() 439s from .exceptions import ( 439s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 439s TooHardError, AxisError) 439s 439s 439s # If a version with git hash was stored, use that instead 439s from . import version 439s from .version import __version__ 439s 439s # We first need to detect if we're being called as part of the numpy setup 439s # procedure itself in a reliable manner. 439s try: 439s __NUMPY_SETUP__ 439s except NameError: 439s __NUMPY_SETUP__ = False 439s 439s if __NUMPY_SETUP__: 439s sys.stderr.write('Running from numpy source directory.\n') 439s else: 439s # Allow distributors to run custom init code before importing numpy.core 439s from . import _distributor_init 439s 439s try: 439s > from numpy.__config__ import show as show_config 439s 439s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 439s from numpy.core._multiarray_umath import ( 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s """ 439s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 439s 439s Please note that this module is private. All functions and objects 439s are available in the main ``numpy`` namespace - use that instead. 439s 439s """ 439s 439s import os 439s import warnings 439s 439s from numpy.version import version as __version__ 439s 439s 439s # disables OpenBLAS affinity setting of the main thread that limits 439s # python threads or processes to one core 439s env_added = [] 439s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 439s if envkey not in os.environ: 439s os.environ[envkey] = '1' 439s env_added.append(envkey) 439s 439s try: 439s from . import multiarray 439s except ImportError as exc: 439s import sys 439s msg = """ 439s 439s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 439s 439s Importing the numpy C-extensions failed. This error can happen for 439s many reasons, often due to issues with your setup or how NumPy was 439s installed. 439s 439s We have compiled some common reasons and troubleshooting tips at: 439s 439s https://numpy.org/devdocs/user/troubleshooting-importerror.html 439s 439s Please note and check the following: 439s 439s * The Python version is: Python%d.%d from "%s" 439s * The NumPy version is: "%s" 439s 439s and make sure that they are the versions you expect. 439s Please carefully study the documentation linked above for further help. 439s 439s Original error was: %s 439s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 439s __version__, exc) 439s > raise ImportError(msg) 439s E ImportError: 439s E 439s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 439s E 439s E Importing the numpy C-extensions failed. This error can happen for 439s E many reasons, often due to issues with your setup or how NumPy was 439s E installed. 439s E 439s E We have compiled some common reasons and troubleshooting tips at: 439s E 439s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 439s E 439s E Please note and check the following: 439s E 439s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 439s E * The NumPy version is: "1.26.4" 439s E 439s E and make sure that they are the versions you expect. 439s E Please carefully study the documentation linked above for further help. 439s E 439s E Original error was: No module named 'numpy.core._multiarray_umath' 439s 439s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 439s 439s The above exception was the direct cause of the following exception: 439s 439s self = 439s 439s def testNumpyArray(self): 439s """Check that an array can be output properly""" 439s > import numpy 439s 439s TestPyCIFRW.py:817: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s """ 439s NumPy 439s ===== 439s 439s Provides 439s 1. An array object of arbitrary homogeneous items 439s 2. Fast mathematical operations over arrays 439s 3. Linear Algebra, Fourier Transforms, Random Number Generation 439s 439s How to use the documentation 439s ---------------------------- 439s Documentation is available in two forms: docstrings provided 439s with the code, and a loose standing reference guide, available from 439s `the NumPy homepage `_. 439s 439s We recommend exploring the docstrings using 439s `IPython `_, an advanced Python shell with 439s TAB-completion and introspection capabilities. See below for further 439s instructions. 439s 439s The docstring examples assume that `numpy` has been imported as ``np``:: 439s 439s >>> import numpy as np 439s 439s Code snippets are indicated by three greater-than signs:: 439s 439s >>> x = 42 439s >>> x = x + 1 439s 439s Use the built-in ``help`` function to view a function's docstring:: 439s 439s >>> help(np.sort) 439s ... # doctest: +SKIP 439s 439s For some objects, ``np.info(obj)`` may provide additional help. This is 439s particularly true if you see the line "Help on ufunc object:" at the top 439s of the help() page. Ufuncs are implemented in C, not Python, for speed. 439s The native Python help() does not know how to view their help, but our 439s np.info() function does. 439s 439s To search for documents containing a keyword, do:: 439s 439s >>> np.lookfor('keyword') 439s ... # doctest: +SKIP 439s 439s General-purpose documents like a glossary and help on the basic concepts 439s of numpy are available under the ``doc`` sub-module:: 439s 439s >>> from numpy import doc 439s >>> help(doc) 439s ... # doctest: +SKIP 439s 439s Available subpackages 439s --------------------- 439s lib 439s Basic functions used by several sub-packages. 439s random 439s Core Random Tools 439s linalg 439s Core Linear Algebra Tools 439s fft 439s Core FFT routines 439s polynomial 439s Polynomial tools 439s testing 439s NumPy testing tools 439s distutils 439s Enhancements to distutils with support for 439s Fortran compilers support and more (for Python <= 3.11). 439s 439s Utilities 439s --------- 439s test 439s Run numpy unittests 439s show_config 439s Show numpy build configuration 439s matlib 439s Make everything matrices. 439s __version__ 439s NumPy version string 439s 439s Viewing documentation using IPython 439s ----------------------------------- 439s 439s Start IPython and import `numpy` usually under the alias ``np``: `import 439s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 439s examples into the shell. To see which functions are available in `numpy`, 439s type ``np.`` (where ```` refers to the TAB key), or use 439s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 439s down the list. To view the docstring for a function, use 439s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 439s the source code). 439s 439s Copies vs. in-place operation 439s ----------------------------- 439s Most of the functions in `numpy` return a copy of the array argument 439s (e.g., `np.sort`). In-place versions of these functions are often 439s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 439s Exceptions to this rule are documented. 439s 439s """ 439s import sys 439s import warnings 439s 439s from ._globals import _NoValue, _CopyMode 439s # These exceptions were moved in 1.25 and are hidden from __dir__() 439s from .exceptions import ( 439s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 439s TooHardError, AxisError) 439s 439s 439s # If a version with git hash was stored, use that instead 439s from . import version 439s from .version import __version__ 439s 439s # We first need to detect if we're being called as part of the numpy setup 439s # procedure itself in a reliable manner. 439s try: 439s __NUMPY_SETUP__ 439s except NameError: 439s __NUMPY_SETUP__ = False 439s 439s if __NUMPY_SETUP__: 439s sys.stderr.write('Running from numpy source directory.\n') 439s else: 439s # Allow distributors to run custom init code before importing numpy.core 439s from . import _distributor_init 439s 439s try: 439s from numpy.__config__ import show as show_config 439s except ImportError as e: 439s msg = """Error importing numpy: you should not try to import numpy from 439s its source directory; please exit the numpy source tree, and relaunch 439s your python interpreter from there.""" 439s > raise ImportError(msg) from e 439s E ImportError: Error importing numpy: you should not try to import numpy from 439s E its source directory; please exit the numpy source tree, and relaunch 439s E your python interpreter from there. 439s 439s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 439s ______________________ SimpleWriteTestCase.testNumpyLoop _______________________ 439s 439s """ 439s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 439s 439s Please note that this module is private. All functions and objects 439s are available in the main ``numpy`` namespace - use that instead. 439s 439s """ 439s 439s import os 439s import warnings 439s 439s from numpy.version import version as __version__ 439s 439s 439s # disables OpenBLAS affinity setting of the main thread that limits 439s # python threads or processes to one core 439s env_added = [] 439s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 439s if envkey not in os.environ: 439s os.environ[envkey] = '1' 439s env_added.append(envkey) 439s 439s try: 439s > from . import multiarray 439s 439s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 439s from . import overrides 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s """Implementation of __array_function__ overrides from NEP-18.""" 439s import collections 439s import functools 439s import os 439s 439s from .._utils import set_module 439s from .._utils._inspect import getargspec 439s > from numpy.core._multiarray_umath import ( 439s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 439s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 439s 439s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 439s 439s During handling of the above exception, another exception occurred: 439s 439s """ 439s NumPy 439s ===== 439s 439s Provides 439s 1. An array object of arbitrary homogeneous items 439s 2. Fast mathematical operations over arrays 439s 3. Linear Algebra, Fourier Transforms, Random Number Generation 439s 439s How to use the documentation 439s ---------------------------- 439s Documentation is available in two forms: docstrings provided 439s with the code, and a loose standing reference guide, available from 439s `the NumPy homepage `_. 439s 439s We recommend exploring the docstrings using 439s `IPython `_, an advanced Python shell with 439s TAB-completion and introspection capabilities. See below for further 439s instructions. 439s 439s The docstring examples assume that `numpy` has been imported as ``np``:: 439s 439s >>> import numpy as np 439s 439s Code snippets are indicated by three greater-than signs:: 439s 439s >>> x = 42 439s >>> x = x + 1 439s 439s Use the built-in ``help`` function to view a function's docstring:: 439s 439s >>> help(np.sort) 439s ... # doctest: +SKIP 439s 439s For some objects, ``np.info(obj)`` may provide additional help. This is 439s particularly true if you see the line "Help on ufunc object:" at the top 439s of the help() page. Ufuncs are implemented in C, not Python, for speed. 439s The native Python help() does not know how to view their help, but our 439s np.info() function does. 439s 439s To search for documents containing a keyword, do:: 439s 439s >>> np.lookfor('keyword') 439s ... # doctest: +SKIP 439s 439s General-purpose documents like a glossary and help on the basic concepts 439s of numpy are available under the ``doc`` sub-module:: 439s 439s >>> from numpy import doc 439s >>> help(doc) 439s ... # doctest: +SKIP 439s 439s Available subpackages 439s --------------------- 439s lib 439s Basic functions used by several sub-packages. 439s random 439s Core Random Tools 439s linalg 439s Core Linear Algebra Tools 439s fft 439s Core FFT routines 439s polynomial 439s Polynomial tools 439s testing 439s NumPy testing tools 439s distutils 439s Enhancements to distutils with support for 439s Fortran compilers support and more (for Python <= 3.11). 439s 439s Utilities 439s --------- 439s test 439s Run numpy unittests 439s show_config 439s Show numpy build configuration 439s matlib 439s Make everything matrices. 439s __version__ 439s NumPy version string 439s 439s Viewing documentation using IPython 439s ----------------------------------- 439s 439s Start IPython and import `numpy` usually under the alias ``np``: `import 439s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 439s examples into the shell. To see which functions are available in `numpy`, 439s type ``np.`` (where ```` refers to the TAB key), or use 439s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 439s down the list. To view the docstring for a function, use 439s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 439s the source code). 439s 439s Copies vs. in-place operation 439s ----------------------------- 439s Most of the functions in `numpy` return a copy of the array argument 439s (e.g., `np.sort`). In-place versions of these functions are often 439s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 439s Exceptions to this rule are documented. 439s 439s """ 439s import sys 439s import warnings 439s 439s from ._globals import _NoValue, _CopyMode 439s # These exceptions were moved in 1.25 and are hidden from __dir__() 439s from .exceptions import ( 439s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 439s TooHardError, AxisError) 439s 439s 439s # If a version with git hash was stored, use that instead 439s from . import version 439s from .version import __version__ 439s 439s # We first need to detect if we're being called as part of the numpy setup 439s # procedure itself in a reliable manner. 439s try: 439s __NUMPY_SETUP__ 439s except NameError: 439s __NUMPY_SETUP__ = False 439s 439s if __NUMPY_SETUP__: 439s sys.stderr.write('Running from numpy source directory.\n') 439s else: 439s # Allow distributors to run custom init code before importing numpy.core 439s from . import _distributor_init 439s 439s try: 439s > from numpy.__config__ import show as show_config 439s 439s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 439s from numpy.core._multiarray_umath import ( 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s """ 439s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 439s 439s Please note that this module is private. All functions and objects 439s are available in the main ``numpy`` namespace - use that instead. 439s 439s """ 439s 439s import os 439s import warnings 439s 439s from numpy.version import version as __version__ 439s 439s 439s # disables OpenBLAS affinity setting of the main thread that limits 439s # python threads or processes to one core 439s env_added = [] 439s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 439s if envkey not in os.environ: 439s os.environ[envkey] = '1' 439s env_added.append(envkey) 439s 439s try: 439s from . import multiarray 439s except ImportError as exc: 439s import sys 439s msg = """ 439s 439s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 439s 439s Importing the numpy C-extensions failed. This error can happen for 439s many reasons, often due to issues with your setup or how NumPy was 439s installed. 439s 439s We have compiled some common reasons and troubleshooting tips at: 439s 439s https://numpy.org/devdocs/user/troubleshooting-importerror.html 439s 439s Please note and check the following: 439s 439s * The Python version is: Python%d.%d from "%s" 439s * The NumPy version is: "%s" 439s 439s and make sure that they are the versions you expect. 439s Please carefully study the documentation linked above for further help. 439s 439s Original error was: %s 439s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 439s __version__, exc) 439s > raise ImportError(msg) 439s E ImportError: 439s E 439s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 439s E 439s E Importing the numpy C-extensions failed. This error can happen for 439s E many reasons, often due to issues with your setup or how NumPy was 439s E installed. 439s E 439s E We have compiled some common reasons and troubleshooting tips at: 439s E 439s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 439s E 439s E Please note and check the following: 439s E 439s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 439s E * The NumPy version is: "1.26.4" 439s E 439s E and make sure that they are the versions you expect. 439s E Please carefully study the documentation linked above for further help. 439s E 439s E Original error was: No module named 'numpy.core._multiarray_umath' 439s 439s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 439s 439s The above exception was the direct cause of the following exception: 439s 439s self = 439s 439s def testNumpyLoop(self): 439s """Check that an array in a loop can be output properly""" 439s > import numpy 439s 439s TestPyCIFRW.py:827: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s """ 439s NumPy 439s ===== 439s 439s Provides 439s 1. An array object of arbitrary homogeneous items 439s 2. Fast mathematical operations over arrays 439s 3. Linear Algebra, Fourier Transforms, Random Number Generation 439s 439s How to use the documentation 439s ---------------------------- 439s Documentation is available in two forms: docstrings provided 439s with the code, and a loose standing reference guide, available from 439s `the NumPy homepage `_. 439s 439s We recommend exploring the docstrings using 439s `IPython `_, an advanced Python shell with 439s TAB-completion and introspection capabilities. See below for further 439s instructions. 439s 439s The docstring examples assume that `numpy` has been imported as ``np``:: 439s 439s >>> import numpy as np 439s 439s Code snippets are indicated by three greater-than signs:: 439s 439s >>> x = 42 439s >>> x = x + 1 439s 439s Use the built-in ``help`` function to view a function's docstring:: 439s 439s >>> help(np.sort) 439s ... # doctest: +SKIP 439s 439s For some objects, ``np.info(obj)`` may provide additional help. This is 439s particularly true if you see the line "Help on ufunc object:" at the top 439s of the help() page. Ufuncs are implemented in C, not Python, for speed. 439s The native Python help() does not know how to view their help, but our 439s np.info() function does. 439s 439s To search for documents containing a keyword, do:: 439s 439s >>> np.lookfor('keyword') 439s ... # doctest: +SKIP 439s 439s General-purpose documents like a glossary and help on the basic concepts 439s of numpy are available under the ``doc`` sub-module:: 439s 439s >>> from numpy import doc 439s >>> help(doc) 439s ... # doctest: +SKIP 439s 439s Available subpackages 439s --------------------- 439s lib 439s Basic functions used by several sub-packages. 439s random 439s Core Random Tools 439s linalg 439s Core Linear Algebra Tools 439s fft 439s Core FFT routines 439s polynomial 439s Polynomial tools 439s testing 439s NumPy testing tools 439s distutils 439s Enhancements to distutils with support for 439s Fortran compilers support and more (for Python <= 3.11). 439s 439s Utilities 439s --------- 439s test 439s Run numpy unittests 439s show_config 439s Show numpy build configuration 439s matlib 439s Make everything matrices. 439s __version__ 439s NumPy version string 439s 439s Viewing documentation using IPython 439s ----------------------------------- 439s 439s Start IPython and import `numpy` usually under the alias ``np``: `import 439s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 439s examples into the shell. To see which functions are available in `numpy`, 439s type ``np.`` (where ```` refers to the TAB key), or use 439s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 439s down the list. To view the docstring for a function, use 439s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 439s the source code). 439s 439s Copies vs. in-place operation 439s ----------------------------- 439s Most of the functions in `numpy` return a copy of the array argument 439s (e.g., `np.sort`). In-place versions of these functions are often 439s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 439s Exceptions to this rule are documented. 439s 439s """ 439s import sys 439s import warnings 439s 439s from ._globals import _NoValue, _CopyMode 439s # These exceptions were moved in 1.25 and are hidden from __dir__() 439s from .exceptions import ( 439s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 439s TooHardError, AxisError) 439s 439s 439s # If a version with git hash was stored, use that instead 439s from . import version 439s from .version import __version__ 439s 439s # We first need to detect if we're being called as part of the numpy setup 439s # procedure itself in a reliable manner. 439s try: 439s __NUMPY_SETUP__ 439s except NameError: 439s __NUMPY_SETUP__ = False 439s 439s if __NUMPY_SETUP__: 439s sys.stderr.write('Running from numpy source directory.\n') 439s else: 439s # Allow distributors to run custom init code before importing numpy.core 439s from . import _distributor_init 439s 439s try: 439s from numpy.__config__ import show as show_config 439s except ImportError as e: 439s msg = """Error importing numpy: you should not try to import numpy from 439s its source directory; please exit the numpy source tree, and relaunch 439s your python interpreter from there.""" 439s > raise ImportError(msg) from e 439s E ImportError: Error importing numpy: you should not try to import numpy from 439s E its source directory; please exit the numpy source tree, and relaunch 439s E your python interpreter from there. 439s 439s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 439s ____________________ DDLmValueTestCase.testMatrixConversion ____________________ 439s 439s self = 439s 439s def testMatrixConversion(self): 439s namedef = CifFile.CifBlock() 439s namedef['_type.container'] = 'Matrix' 439s namedef['_type.contents'] = 'Integer' 439s result = CifFile.convert_type(namedef)(self.testblock['_matrix.value']) 439s > self.assertTrue(result[1][2] == 6) 439s E AssertionError: False is not true 439s 439s TestPyCIFRW.py:1503: AssertionError 439s _______________________ DicEvalTestCase.testCalcOldAlias _______________________ 439s 439s self = 439s itemname = '_cell_volume' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_cell_volume' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_cell_volume' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_cell_volume' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _cell_volume not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s 439s def testCalcOldAlias(self): 439s """Test that a calculation is performed for an old dataname""" 439s target = self.fb['_cell.volume'] 439s print("CalcOldAlias target is {!r}".format(target)) 439s del self.fb['_cell.volume'] 439s > self.assertTrue(abs(self.fb['_cell_volume']-float(target))<0.01) 439s 439s TestPyCIFRW.py:1824: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s ciffile = 439s 439s > ??? 439s E NameError: name 'drel_runtime' is not defined 439s 439s :8: NameError 439s ----------------------------- Captured stdout call ----------------------------- 439s CIF_CORE3.0.06 is a DDLm dictionary 439s Import mode All applied to following frames 439s ['_atom_type_scat.dispersion_real_cu', '_diffrn_refln.angle_theta', '_atom_type_scat.cromer_mann_c', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_matrix.ub_21', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.33', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_reflns.limit_h_max', '_exptl_crystal_face.index_k', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13_su', '_exptl_crystal_face.diffr_kappa', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.22', '_cell.angle_alpha', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_33', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_23_su', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_12_su', '_geom_torsion.atom_site_label_1', '_atom_type.atomic_number', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_matrix.ub_31', '_diffrn_refln.counts_bg_1', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.label', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_22_su', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_23', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_y_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_diffrn_orient_refln.angle_omega', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_phi', '_geom_torsion.atom_site_label_3', '_diffrn_reflns.limit_l_max', '_diffrn_refln.index_l', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_5', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha_su', '_diffrn_reflns.limit_k_min', '_diffrn_standard_refln.index_l', '_space_group.name_schoenflies', '_diffrn_refln.counts_net', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_a', '_cell.length_c_su', '_atom_site.cartn_x_su', '_cell.length_b', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_cell.length_a', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_refln.index_k', '_diffrn_orient_refln.index_h', '_atom_site.fract_x_su', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_31', '_atom_sites_fract_transform.mat_12', '_atom_type.radius_bond', '_atom_site.cartn_y', '_diffrn_orient_matrix.ub_33', '_atom_site.cartn_y_su', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_3', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site.fract_z', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_reflns.limit_l_min', '_atom_site.label_component_6', '_reflns.limit_k_min', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_psi', '_display_colour.green', '_diffrn_refln.angle_phi', '_atom_sites_fract_transform.vec_3', '_diffrn_orient_matrix.ub_22', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_11', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.11', '_display_colour.red', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_refln.index_h', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.21', '_reflns.limit_l_max', '_atom_site.label_component_4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_cell.angle_beta_su', '_cell.angle_beta', '_diffrn_refln.counts_total', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_22_su', '_diffrn_standard_refln.index_k', '_diffrn_source.target', '_atom_site_aniso.u_11', '_atom_site.label_component_3', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell_measurement_refln.index_l', '_atom_type.electron_count', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_model_site.symop', '_atom_site_aniso.b_13', '_atom_site.fract_y', '_atom_site_aniso.u_23', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_1', '_cell.length_c', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.vec_3', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_diffrn_orient_refln.index_l', '_atom_site.label_component_0', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.mat_21', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_32', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.31', '_refln.index_l', '_display_colour.hue'] 439s COM_VAL1.4.05 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 439s TEMPL_ATTR1.4.08 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 439s Loopable cats:['citation', 'atom_type_scat', 'geom_hbond', 'diffrn_standard_refln', 'diffrn_reflns_class', 'reflns_shell', 'audit_author', 'audit_contact_author', 'journal_index', 'display_colour', 'publ_author', 'atom_site', 'cell_measurement_refln', 'publ_manuscript_incl_extra', 'refln', 'model_site', 'chemical_conn_atom', 'citation_author', 'geom_torsion', 'reflns_scale', 'space_group_symop', 'geom_bond', 'geom_contact', 'reflns_class', 'geom_angle', 'exptl_crystal_face', 'refine_ls_class', 'publ_body', 'diffrn_attenuator', 'space_group_wyckoff', 'atom_site_aniso', 'space_group_generator', 'diffrn_orient_refln', 'chemical_conn_bond', 'publ_contact_author', 'atom_type', 'audit_link', 'diffrn_radiation_wavelength', 'diffrn_scale_group', 'diffrn_refln', 'citation_editor', 'valence_ref', 'valence_param'] 439s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 439s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('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', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real']} 439s Keys for categories{'citation': [['_citation.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], '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']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_symop': [['_space_group_symop.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], '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']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_link': [['_audit_link.block_code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']]} 439s Doing full dictionary initialisation 439s Target id: _geom_hbond.distance_ha 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_type.key 439s Target id: _space_group_symop.t 439s Target id: _space_group.multiplicity 439s Target id: _atom_sites_cartn_transform.mat_13 439s Target id: _exptl_crystal.f_000 439s Target id: _cell.reciprocal_angle_gamma 439s Found explicit loop category alias: c for cell 439s Target id: _refln.intensity_calc 439s Target id: _exptl_crystal.colour 439s Target id: _cell.reciprocal_length_c 439s Target id: _space_group_symop.r 439s Target id: _refine_ls.r_factor_all 439s Target id: _model_site.cartn_xyz 439s Found explicit loop category alias: m for model_site 439s Target id: _atom_type_scat.dispersion 439s Found explicit loop category alias: s for atom_type_scat 439s Target id: _atom_site.fract_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.convert_uij_to_betaij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_22 439s Target id: _atom_sites_cartn_transform.mat_11 439s Target id: _cell.reciprocal_length_a 439s Target id: _cell.reciprocal_metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _atom_site.cartn_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.vector_c 439s Target id: _atom_sites_fract_transform.vector 439s Found explicit loop category alias: t for atom_sites_fract_transform 439s Target id: _refln.f_meas_su 439s Target id: _model_site.fract_xyz 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _cell.vector_a 439s Target id: _diffrn_orient_refln.hkl 439s Found explicit loop category alias: a for diffrn_orient_refln 439s Target id: _diffrn_reflns.limit_max 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _atom_site.site_symmetry_multiplicity 439s Found explicit loop category alias: a for atom_site 439s Target id: _refln.f_calc 439s Target id: _atom_type_scat.hi_ang_fox_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _refine_diff.density_min 439s Target id: _atom_site_aniso.matrix_u 439s Found explicit loop category alias: a for atom_site_aniso 439s Target id: _cell.atomic_mass 439s Target id: _cell.reciprocal_orthogonal_matrix 439s Target id: _atom_type_scat.cromer_mann_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _reflns.limit_min 439s Found explicit loop category alias: t for reflns 439s Target id: _diffrn_orient_matrix.ubij 439s Found explicit loop category alias: o for diffrn_orient_matrix 439s Target id: _cell.orthogonal_matrix 439s Found explicit loop category alias: c for cell 439s Target id: _exptl_crystal.density_diffrn 439s Target id: _atom_type_scat.dispersion_imag 439s Found explicit loop category alias: q for atom_type_scat 439s Target id: _space_group.crystal_system 439s Target id: _diffrn_reflns_transf_matrix.tij 439s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 439s Target id: _reflns_shell.d_res_limits 439s Found explicit loop category alias: s for reflns_shell 439s Target id: _atom_sites_fract_transform.matrix 439s Found explicit loop category alias: a for atom_sites_fract_transform 439s Target id: _cell.convert_uiso_to_uij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.vector 439s Target id: _cell.metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_meas 439s Target id: _refine_diff.density_max 439s Target id: _atom_sites_cartn_transform.mat_12 439s Target id: _refln.b_meas 439s Target id: model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 439s atomlist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 439s 439s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 439s 439s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 439s 439s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 439s 439s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 439s 439s 439s molelist = list() 439s dmin = ciffile['_geom.bond_distance_min'] 439s m = 0 439s n = 0 439s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 439s if m1!=0: 439s continue 439s 439s m = drel_runtime.aug_add(m,1) 439s 439s n = drel_runtime.aug_add(n,1) 439s 439s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 439s 439s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 439s 439s while True: 439s connect = "no" 439s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 439s if m2!=m: 439s continue 439s 439s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 439s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range2: 439s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 439s bxyz,tran = Closest( axyz,a2,ciffile) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 439s 439s if d>dmin and d", 'SyntaxError()') 439s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 439s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 439s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 439s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 439s tok = call_errorfunc(self.errorfunc, errtoken, self) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 439s r = errorfunc(token) 439s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 439s raise SyntaxError 439s None 439s Target id: _reflns.limit_max 439s Found explicit loop category alias: t for reflns 439s Target id: _atom_site.tensor_beta 439s Found explicit loop category alias: a for atom_site 439s Target id: _space_group_symop.seitz_matrix 439s Target id: _refln.phase_calc 439s Target id: _geom_hbond.angle_dha 439s Found explicit loop category alias: a for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.matrix 439s Target id: _cell.reciprocal_angle_beta 439s Found explicit loop category alias: c for cell 439s Target id: _cell.reciprocal_angle_alpha 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_calc 439s Target id: _atom_type.number_in_cell 439s Found explicit loop category alias: t for atom_type 439s Target id: _refine_diff.density_rms 439s Target id: geom_bond 439s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 439s 439s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s Target id: _refln.d_spacing 439s Target id: geom_contact 439s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 439s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_model_site.symop"][__pi2]!='1_555': 439s continue 439s 439s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 439s 439s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 439s 439s label = ciffile["_model_site.label"][__pi2] 439s 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range3: 439s 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]) 439s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s tran = list( StarList([i,j,k])) 439s bxyz = drel_runtime.drel_add(axyz,tran) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 439s 439s if dradc: 439s continue 439s 439s 439s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 439s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: geom_angle 439s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d1 = numpy.linalg.norm( v1) 439s 439s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s __loop_range3 = [a for a in __loop_range3 if a > j] 439s for k in __loop_range3: 439s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 439s continue 439s 439s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d2 = numpy.linalg.norm( v2) 439s 439s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 439s continue 439s 439s 439s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 439s 439s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 439s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 439s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: _model_site.radius_contact 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _atom_site_aniso.type_symbol 439s Target id: _model_site.radius_bond 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _diffrn_reflns.limit_min 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _cell.reciprocal_length_b 439s Target id: _geom_hbond.distance_dh 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.a_meas 439s Target id: _refln.f_squared_meas_su 439s Target id: _refln.sin_theta_over_lambda 439s Found explicit loop category alias: r for refln 439s Target id: _cell_measurement_refln.hkl 439s Found explicit loop category alias: c for cell_measurement_refln 439s Target id: _space_group_symop.id 439s Target id: _atom_sites_cartn_transform.mat_33 439s Target id: _geom_angle.value 439s Found explicit loop category alias: a for geom_angle 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _model_site.type_symbol 439s Target id: atom_type 439s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 439s typelist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 439s if type not in typelist: 439s typelist = drel_runtime.aug_append(typelist,type) 439s 439s 439s 439s for type in copy(typelist): 439s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 439s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 439s 439s 439s 439s Target id: _refln.f_complex 439s Found explicit loop category alias: r for refln 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type_scat 439s Target id: _geom_bond.distance 439s Found explicit loop category alias: b for geom_bond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.b_calc 439s Target id: _geom_contact.distance 439s Found explicit loop category alias: c for geom_contact 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.mat_23 439s Target id: _space_group_symop.rt 439s Target id: _geom_hbond.distance_da 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _exptl_crystal_face.hkl 439s Found explicit loop category alias: f for exptl_crystal_face 439s Target id: _refln.a_calc 439s Target id: _refine_ls.f_calc_precision 439s Target id: _cell.vector_b 439s Target id: _refln.f_meas 439s Target id: _atom_sites_cartn_transform.mat_21 439s Target id: _atom_site.type_symbol 439s Target id: _cell.reciprocal_vector_c 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_32 439s Target id: _refln.hkl 439s Found explicit loop category alias: r for refln 439s Target id: _diffrn_refln.hkl 439s Found explicit loop category alias: a for diffrn_refln 439s Target id: _display_colour.rgb 439s Found explicit loop category alias: c for display_colour 439s Target id: _atom_type_scat.dispersion_real 439s Found explicit loop category alias: q for atom_type_scat 439s 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 }"] 439s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 439s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 439s 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 }'] 439s 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 }'] 439s 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 }"] 439s 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 }"] 439s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 439s def SymLat (s,ciffile): 439s if s[0]==' ': 439s v = StarList([5,5,5]) 439s 439s else: 439s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 439s 439s SymLat = numpy.subtract(v,5) 439s 439s 439s return SymLat 439s 439s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 439s def Closest (v,w,ciffile): 439s d = numpy.subtract(v,w) 439s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 439s 439s Closest = list( [drel_runtime.drel_add(v,t),t]) 439s 439s 439s return Closest 439s 439s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 439s def AtomType (s,ciffile): 439s m = len( s) 439s n = 1 439s 439s if m>1 and s[1] not in '0123456789': 439s n = 2 439s 439s 439s if m>2 and s[2] in '+-': 439s n = 3 439s 439s 439s if m>3 and s[3] in '+-': 439s n = 4 439s 439s 439s AtomType = s[0:n] 439s 439s 439s return AtomType 439s 439s Set sub_subject to space_group_symop 439s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 439s def SymEquiv (c,x,ciffile): 439s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 439s 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)) 439s 439s 439s return SymEquiv 439s 439s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 439s def SeitzFromJones (j,ciffile): 439s joneschrs = "123456xyz/,+- " 439s 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') 439s 439s axis = 0 439s 439s sign = 1 439s 439s inum = 0 439s 439s for i in range(0,numpy.subtract(len( j),1)+1,1): 439s c = j[i] 439s if c not in joneschrs: 439s print( 'illegal char in symmetry xyz') 439s 439s 439s if c==' ': 439s continue 439s 439s 439s if c==',': 439s axis = drel_runtime.aug_add(axis,1) 439s inum = 0 439s 439s sign = 1 439s 439s 439s elif c=='+': 439s sign = drel_runtime.drel_dot(+1,1) 439s 439s elif c=='-': 439s sign = drel_runtime.drel_dot(-1,1) 439s 439s elif c=='x': 439s s[axis,0] = sign 439s 439s elif c=='y': 439s s[axis,1] = sign 439s 439s elif c=='z': 439s s[axis,2] = sign 439s 439s else: 439s if inum==0: 439s m = int( c) 439s 439s if inum==1 and c!='/': 439s print( 'illegal num in symmetry xyz') 439s 439s 439s if inum==2: 439s n = int( c) 439s if n==5: 439s print( 'illegal translation in symmetry xyz') 439s 439s 439s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 439s 439s sign = 1 439s 439s 439s 439s inum = drel_runtime.aug_add(inum,1) 439s 439s 439s 439s 439s 439s SeitzFromJones = s 439s 439s 439s return SeitzFromJones 439s 439s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 439s def Symop (n,t,ciffile): 439s d = drel_runtime.drel_add(t,5) 439s 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])) 439s 439s 439s return Symop 439s 439s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 439s def SymKey (s,ciffile): 439s if s=='.': 439s n = 1 439s 439s else: 439s n = int( s[0]) 439s 439s SymKey = n 439s 439s 439s return SymKey 439s 439s _cell.volume: is_value False provide_value False value '635.3' 439s CalcOldAlias target is '635.3' 439s All recursive calls will set allow_defaults to False 439s Recursion watch: call stack: ['_cell_volume'] 439s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 439s Executing function for _cell.volume: 439s Can't import numerical python, this method may not work 439s ______________________ DicEvalTestCase.testCategoryMethod ______________________ 439s 439s self = 439s itemname = 'model_site' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: 'model_site' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = , key = 'model_site' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = 'model_site' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname model_site not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s 439s def testCategoryMethod(self): 439s """Test that a category method calculates and updates""" 439s # delete pre-existing values 439s del self.fb['_model_site.adp_eigen_system'] 439s del self.fb["_model_site.label"] 439s del self.fb["_model_site.symop"] 439s self.fb.provide_value = True 439s > result = self.fb['model_site'] 439s 439s TestPyCIFRW.py:1845: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s ciffile = 439s 439s > ??? 439s E NameError: name 'drel_runtime' is not defined 439s 439s :22: NameError 439s ----------------------------- Captured stdout call ----------------------------- 439s CIF_CORE3.0.06 is a DDLm dictionary 439s Import mode All applied to following frames 439s ['_atom_type_scat.dispersion_real_cu', '_diffrn_refln.angle_theta', '_atom_type_scat.cromer_mann_c', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_matrix.ub_21', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.33', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_reflns.limit_h_max', '_exptl_crystal_face.index_k', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13_su', '_exptl_crystal_face.diffr_kappa', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.22', '_cell.angle_alpha', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_33', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_23_su', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_12_su', '_geom_torsion.atom_site_label_1', '_atom_type.atomic_number', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_matrix.ub_31', '_diffrn_refln.counts_bg_1', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.label', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_22_su', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_23', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_y_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_diffrn_orient_refln.angle_omega', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_phi', '_geom_torsion.atom_site_label_3', '_diffrn_reflns.limit_l_max', '_diffrn_refln.index_l', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_5', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha_su', '_diffrn_reflns.limit_k_min', '_diffrn_standard_refln.index_l', '_space_group.name_schoenflies', '_diffrn_refln.counts_net', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_a', '_cell.length_c_su', '_atom_site.cartn_x_su', '_cell.length_b', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_cell.length_a', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_refln.index_k', '_diffrn_orient_refln.index_h', '_atom_site.fract_x_su', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_31', '_atom_sites_fract_transform.mat_12', '_atom_type.radius_bond', '_atom_site.cartn_y', '_diffrn_orient_matrix.ub_33', '_atom_site.cartn_y_su', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_3', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site.fract_z', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_reflns.limit_l_min', '_atom_site.label_component_6', '_reflns.limit_k_min', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_psi', '_display_colour.green', '_diffrn_refln.angle_phi', '_atom_sites_fract_transform.vec_3', '_diffrn_orient_matrix.ub_22', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_11', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.11', '_display_colour.red', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_refln.index_h', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.21', '_reflns.limit_l_max', '_atom_site.label_component_4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_cell.angle_beta_su', '_cell.angle_beta', '_diffrn_refln.counts_total', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_22_su', '_diffrn_standard_refln.index_k', '_diffrn_source.target', '_atom_site_aniso.u_11', '_atom_site.label_component_3', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell_measurement_refln.index_l', '_atom_type.electron_count', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_model_site.symop', '_atom_site_aniso.b_13', '_atom_site.fract_y', '_atom_site_aniso.u_23', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_1', '_cell.length_c', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.vec_3', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_diffrn_orient_refln.index_l', '_atom_site.label_component_0', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.mat_21', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_32', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.31', '_refln.index_l', '_display_colour.hue'] 439s COM_VAL1.4.05 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 439s TEMPL_ATTR1.4.08 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 439s Loopable cats:['citation', 'atom_type_scat', 'geom_hbond', 'diffrn_standard_refln', 'diffrn_reflns_class', 'reflns_shell', 'audit_author', 'audit_contact_author', 'journal_index', 'display_colour', 'publ_author', 'atom_site', 'cell_measurement_refln', 'publ_manuscript_incl_extra', 'refln', 'model_site', 'chemical_conn_atom', 'citation_author', 'geom_torsion', 'reflns_scale', 'space_group_symop', 'geom_bond', 'geom_contact', 'reflns_class', 'geom_angle', 'exptl_crystal_face', 'refine_ls_class', 'publ_body', 'diffrn_attenuator', 'space_group_wyckoff', 'atom_site_aniso', 'space_group_generator', 'diffrn_orient_refln', 'chemical_conn_bond', 'publ_contact_author', 'atom_type', 'audit_link', 'diffrn_radiation_wavelength', 'diffrn_scale_group', 'diffrn_refln', 'citation_editor', 'valence_ref', 'valence_param'] 439s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 439s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('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', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real']} 439s Keys for categories{'citation': [['_citation.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], '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']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_symop': [['_space_group_symop.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], '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']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_link': [['_audit_link.block_code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']]} 439s Doing full dictionary initialisation 439s Target id: _geom_hbond.distance_ha 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_type.key 439s Target id: _space_group_symop.t 439s Target id: _space_group.multiplicity 439s Target id: _atom_sites_cartn_transform.mat_13 439s Target id: _exptl_crystal.f_000 439s Target id: _cell.reciprocal_angle_gamma 439s Found explicit loop category alias: c for cell 439s Target id: _refln.intensity_calc 439s Target id: _exptl_crystal.colour 439s Target id: _cell.reciprocal_length_c 439s Target id: _space_group_symop.r 439s Target id: _refine_ls.r_factor_all 439s Target id: _model_site.cartn_xyz 439s Found explicit loop category alias: m for model_site 439s Target id: _atom_type_scat.dispersion 439s Found explicit loop category alias: s for atom_type_scat 439s Target id: _atom_site.fract_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.convert_uij_to_betaij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_22 439s Target id: _atom_sites_cartn_transform.mat_11 439s Target id: _cell.reciprocal_length_a 439s Target id: _cell.reciprocal_metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _atom_site.cartn_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.vector_c 439s Target id: _atom_sites_fract_transform.vector 439s Found explicit loop category alias: t for atom_sites_fract_transform 439s Target id: _refln.f_meas_su 439s Target id: _model_site.fract_xyz 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _cell.vector_a 439s Target id: _diffrn_orient_refln.hkl 439s Found explicit loop category alias: a for diffrn_orient_refln 439s Target id: _diffrn_reflns.limit_max 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _atom_site.site_symmetry_multiplicity 439s Found explicit loop category alias: a for atom_site 439s Target id: _refln.f_calc 439s Target id: _atom_type_scat.hi_ang_fox_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _refine_diff.density_min 439s Target id: _atom_site_aniso.matrix_u 439s Found explicit loop category alias: a for atom_site_aniso 439s Target id: _cell.atomic_mass 439s Target id: _cell.reciprocal_orthogonal_matrix 439s Target id: _atom_type_scat.cromer_mann_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _reflns.limit_min 439s Found explicit loop category alias: t for reflns 439s Target id: _diffrn_orient_matrix.ubij 439s Found explicit loop category alias: o for diffrn_orient_matrix 439s Target id: _cell.orthogonal_matrix 439s Found explicit loop category alias: c for cell 439s Target id: _exptl_crystal.density_diffrn 439s Target id: _atom_type_scat.dispersion_imag 439s Found explicit loop category alias: q for atom_type_scat 439s Target id: _space_group.crystal_system 439s Target id: _diffrn_reflns_transf_matrix.tij 439s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 439s Target id: _reflns_shell.d_res_limits 439s Found explicit loop category alias: s for reflns_shell 439s Target id: _atom_sites_fract_transform.matrix 439s Found explicit loop category alias: a for atom_sites_fract_transform 439s Target id: _cell.convert_uiso_to_uij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.vector 439s Target id: _cell.metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_meas 439s Target id: _refine_diff.density_max 439s Target id: _atom_sites_cartn_transform.mat_12 439s Target id: _refln.b_meas 439s Target id: model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 439s atomlist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 439s 439s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 439s 439s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 439s 439s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 439s 439s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 439s 439s 439s molelist = list() 439s dmin = ciffile['_geom.bond_distance_min'] 439s m = 0 439s n = 0 439s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 439s if m1!=0: 439s continue 439s 439s m = drel_runtime.aug_add(m,1) 439s 439s n = drel_runtime.aug_add(n,1) 439s 439s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 439s 439s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 439s 439s while True: 439s connect = "no" 439s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 439s if m2!=m: 439s continue 439s 439s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 439s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range2: 439s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 439s bxyz,tran = Closest( axyz,a2,ciffile) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 439s 439s if d>dmin and d", 'SyntaxError()') 439s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 439s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 439s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 439s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 439s tok = call_errorfunc(self.errorfunc, errtoken, self) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 439s r = errorfunc(token) 439s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 439s raise SyntaxError 439s None 439s Target id: _reflns.limit_max 439s Found explicit loop category alias: t for reflns 439s Target id: _atom_site.tensor_beta 439s Found explicit loop category alias: a for atom_site 439s Target id: _space_group_symop.seitz_matrix 439s Target id: _refln.phase_calc 439s Target id: _geom_hbond.angle_dha 439s Found explicit loop category alias: a for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.matrix 439s Target id: _cell.reciprocal_angle_beta 439s Found explicit loop category alias: c for cell 439s Target id: _cell.reciprocal_angle_alpha 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_calc 439s Target id: _atom_type.number_in_cell 439s Found explicit loop category alias: t for atom_type 439s Target id: _refine_diff.density_rms 439s Target id: geom_bond 439s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 439s 439s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s Target id: _refln.d_spacing 439s Target id: geom_contact 439s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 439s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_model_site.symop"][__pi2]!='1_555': 439s continue 439s 439s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 439s 439s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 439s 439s label = ciffile["_model_site.label"][__pi2] 439s 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range3: 439s 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]) 439s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s tran = list( StarList([i,j,k])) 439s bxyz = drel_runtime.drel_add(axyz,tran) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 439s 439s if dradc: 439s continue 439s 439s 439s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 439s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: geom_angle 439s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d1 = numpy.linalg.norm( v1) 439s 439s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s __loop_range3 = [a for a in __loop_range3 if a > j] 439s for k in __loop_range3: 439s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 439s continue 439s 439s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d2 = numpy.linalg.norm( v2) 439s 439s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 439s continue 439s 439s 439s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 439s 439s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 439s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 439s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: _model_site.radius_contact 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _atom_site_aniso.type_symbol 439s Target id: _model_site.radius_bond 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _diffrn_reflns.limit_min 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _cell.reciprocal_length_b 439s Target id: _geom_hbond.distance_dh 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.a_meas 439s Target id: _refln.f_squared_meas_su 439s Target id: _refln.sin_theta_over_lambda 439s Found explicit loop category alias: r for refln 439s Target id: _cell_measurement_refln.hkl 439s Found explicit loop category alias: c for cell_measurement_refln 439s Target id: _space_group_symop.id 439s Target id: _atom_sites_cartn_transform.mat_33 439s Target id: _geom_angle.value 439s Found explicit loop category alias: a for geom_angle 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _model_site.type_symbol 439s Target id: atom_type 439s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 439s typelist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 439s if type not in typelist: 439s typelist = drel_runtime.aug_append(typelist,type) 439s 439s 439s 439s for type in copy(typelist): 439s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 439s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 439s 439s 439s 439s Target id: _refln.f_complex 439s Found explicit loop category alias: r for refln 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type_scat 439s Target id: _geom_bond.distance 439s Found explicit loop category alias: b for geom_bond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.b_calc 439s Target id: _geom_contact.distance 439s Found explicit loop category alias: c for geom_contact 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.mat_23 439s Target id: _space_group_symop.rt 439s Target id: _geom_hbond.distance_da 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _exptl_crystal_face.hkl 439s Found explicit loop category alias: f for exptl_crystal_face 439s Target id: _refln.a_calc 439s Target id: _refine_ls.f_calc_precision 439s Target id: _cell.vector_b 439s Target id: _refln.f_meas 439s Target id: _atom_sites_cartn_transform.mat_21 439s Target id: _atom_site.type_symbol 439s Target id: _cell.reciprocal_vector_c 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_32 439s Target id: _refln.hkl 439s Found explicit loop category alias: r for refln 439s Target id: _diffrn_refln.hkl 439s Found explicit loop category alias: a for diffrn_refln 439s Target id: _display_colour.rgb 439s Found explicit loop category alias: c for display_colour 439s Target id: _atom_type_scat.dispersion_real 439s Found explicit loop category alias: q for atom_type_scat 439s 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 }"] 439s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 439s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 439s 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 }'] 439s 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 }'] 439s 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 }"] 439s 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 }"] 439s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 439s def SymLat (s,ciffile): 439s if s[0]==' ': 439s v = StarList([5,5,5]) 439s 439s else: 439s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 439s 439s SymLat = numpy.subtract(v,5) 439s 439s 439s return SymLat 439s 439s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 439s def Closest (v,w,ciffile): 439s d = numpy.subtract(v,w) 439s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 439s 439s Closest = list( [drel_runtime.drel_add(v,t),t]) 439s 439s 439s return Closest 439s 439s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 439s def AtomType (s,ciffile): 439s m = len( s) 439s n = 1 439s 439s if m>1 and s[1] not in '0123456789': 439s n = 2 439s 439s 439s if m>2 and s[2] in '+-': 439s n = 3 439s 439s 439s if m>3 and s[3] in '+-': 439s n = 4 439s 439s 439s AtomType = s[0:n] 439s 439s 439s return AtomType 439s 439s Set sub_subject to space_group_symop 439s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 439s def SymEquiv (c,x,ciffile): 439s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 439s 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)) 439s 439s 439s return SymEquiv 439s 439s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 439s def SeitzFromJones (j,ciffile): 439s joneschrs = "123456xyz/,+- " 439s 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') 439s 439s axis = 0 439s 439s sign = 1 439s 439s inum = 0 439s 439s for i in range(0,numpy.subtract(len( j),1)+1,1): 439s c = j[i] 439s if c not in joneschrs: 439s print( 'illegal char in symmetry xyz') 439s 439s 439s if c==' ': 439s continue 439s 439s 439s if c==',': 439s axis = drel_runtime.aug_add(axis,1) 439s inum = 0 439s 439s sign = 1 439s 439s 439s elif c=='+': 439s sign = drel_runtime.drel_dot(+1,1) 439s 439s elif c=='-': 439s sign = drel_runtime.drel_dot(-1,1) 439s 439s elif c=='x': 439s s[axis,0] = sign 439s 439s elif c=='y': 439s s[axis,1] = sign 439s 439s elif c=='z': 439s s[axis,2] = sign 439s 439s else: 439s if inum==0: 439s m = int( c) 439s 439s if inum==1 and c!='/': 439s print( 'illegal num in symmetry xyz') 439s 439s 439s if inum==2: 439s n = int( c) 439s if n==5: 439s print( 'illegal translation in symmetry xyz') 439s 439s 439s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 439s 439s sign = 1 439s 439s 439s 439s inum = drel_runtime.aug_add(inum,1) 439s 439s 439s 439s 439s 439s SeitzFromJones = s 439s 439s 439s return SeitzFromJones 439s 439s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 439s def Symop (n,t,ciffile): 439s d = drel_runtime.drel_add(t,5) 439s 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])) 439s 439s 439s return Symop 439s 439s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 439s def SymKey (s,ciffile): 439s if s=='.': 439s n = 1 439s 439s else: 439s n = int( s[0]) 439s 439s SymKey = n 439s 439s 439s return SymKey 439s 439s All recursive calls will set allow_defaults to False 439s Recursion watch: call stack: ['model_site'] 439s Aliases for model_site: [] 439s **Tried pullbacks, obtained for MODEL {} 439s Executing function for model_site: 439s Can't import numerical python, this method may not work 439s names in cat = {'_atom_site.description', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_xyz', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_13', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.Cartn_xyz', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_22', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33'} 439s names in cat -> ['_atom_site.fract_x', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 439s _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)'] 439s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 439s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 439s Executing function for _atom_site.fract_xyz: 439s _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)'] 439s _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)'] 439s _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)'] 439s Function passed variables 0.5505 0.6374 0.1605 439s Can't import numerical python, this method may not work 439s Function passed variables 0.4009 0.5162 0.229 439s Can't import numerical python, this method may not work 439s Function passed variables 0.2501 0.5707 0.6014 439s Can't import numerical python, this method may not work 439s Function passed variables 0.417 0.693 0.4954 439s Can't import numerical python, this method may not work 439s Function passed variables 0.3145 0.6704 0.6425 439s Can't import numerical python, this method may not work 439s Function passed variables 0.2789 0.7488 0.8378 439s Can't import numerical python, this method may not work 439s Function passed variables 0.3417 0.8529 0.8859 439s Can't import numerical python, this method may not work 439s Function passed variables 0.4445 0.8778 0.7425 439s Can't import numerical python, this method may not work 439s Function passed variables 0.4797 0.7975 0.5487 439s Can't import numerical python, this method may not work 439s Function passed variables 0.4549 0.6092 0.2873 439s Can't import numerical python, this method may not work 439s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y'] 439s _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)'] 439s _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]] 439s 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']} 439s 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]] 439s ________________________ DicEvalTestCase.testCellVolume ________________________ 439s 439s self = 439s itemname = '_cell.volume' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_cell.volume' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_cell.volume' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_cell.volume' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _cell.volume not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s 439s def testCellVolume(self): 439s > self.check_value('_cell.volume') 439s 439s TestPyCIFRW.py:1806: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s TestPyCIFRW.py:1798: in check_value 439s result = self.fb[dataname] 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s ciffile = 439s 439s > ??? 439s E NameError: name 'drel_runtime' is not defined 439s 439s :8: NameError 439s ----------------------------- Captured stdout call ----------------------------- 439s CIF_CORE3.0.06 is a DDLm dictionary 439s Import mode All applied to following frames 439s ['_atom_type_scat.dispersion_real_cu', '_diffrn_refln.angle_theta', '_atom_type_scat.cromer_mann_c', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_matrix.ub_21', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.33', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_reflns.limit_h_max', '_exptl_crystal_face.index_k', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13_su', '_exptl_crystal_face.diffr_kappa', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.22', '_cell.angle_alpha', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_33', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_23_su', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_12_su', '_geom_torsion.atom_site_label_1', '_atom_type.atomic_number', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_matrix.ub_31', '_diffrn_refln.counts_bg_1', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.label', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_22_su', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_23', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_y_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_diffrn_orient_refln.angle_omega', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_phi', '_geom_torsion.atom_site_label_3', '_diffrn_reflns.limit_l_max', '_diffrn_refln.index_l', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_5', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha_su', '_diffrn_reflns.limit_k_min', '_diffrn_standard_refln.index_l', '_space_group.name_schoenflies', '_diffrn_refln.counts_net', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_a', '_cell.length_c_su', '_atom_site.cartn_x_su', '_cell.length_b', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_cell.length_a', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_refln.index_k', '_diffrn_orient_refln.index_h', '_atom_site.fract_x_su', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_31', '_atom_sites_fract_transform.mat_12', '_atom_type.radius_bond', '_atom_site.cartn_y', '_diffrn_orient_matrix.ub_33', '_atom_site.cartn_y_su', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_3', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site.fract_z', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_reflns.limit_l_min', '_atom_site.label_component_6', '_reflns.limit_k_min', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_psi', '_display_colour.green', '_diffrn_refln.angle_phi', '_atom_sites_fract_transform.vec_3', '_diffrn_orient_matrix.ub_22', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_11', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.11', '_display_colour.red', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_refln.index_h', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.21', '_reflns.limit_l_max', '_atom_site.label_component_4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_cell.angle_beta_su', '_cell.angle_beta', '_diffrn_refln.counts_total', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_22_su', '_diffrn_standard_refln.index_k', '_diffrn_source.target', '_atom_site_aniso.u_11', '_atom_site.label_component_3', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell_measurement_refln.index_l', '_atom_type.electron_count', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_model_site.symop', '_atom_site_aniso.b_13', '_atom_site.fract_y', '_atom_site_aniso.u_23', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_1', '_cell.length_c', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.vec_3', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_diffrn_orient_refln.index_l', '_atom_site.label_component_0', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.mat_21', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_32', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.31', '_refln.index_l', '_display_colour.hue'] 439s COM_VAL1.4.05 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 439s TEMPL_ATTR1.4.08 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 439s Loopable cats:['citation', 'atom_type_scat', 'geom_hbond', 'diffrn_standard_refln', 'diffrn_reflns_class', 'reflns_shell', 'audit_author', 'audit_contact_author', 'journal_index', 'display_colour', 'publ_author', 'atom_site', 'cell_measurement_refln', 'publ_manuscript_incl_extra', 'refln', 'model_site', 'chemical_conn_atom', 'citation_author', 'geom_torsion', 'reflns_scale', 'space_group_symop', 'geom_bond', 'geom_contact', 'reflns_class', 'geom_angle', 'exptl_crystal_face', 'refine_ls_class', 'publ_body', 'diffrn_attenuator', 'space_group_wyckoff', 'atom_site_aniso', 'space_group_generator', 'diffrn_orient_refln', 'chemical_conn_bond', 'publ_contact_author', 'atom_type', 'audit_link', 'diffrn_radiation_wavelength', 'diffrn_scale_group', 'diffrn_refln', 'citation_editor', 'valence_ref', 'valence_param'] 439s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 439s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('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', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real']} 439s Keys for categories{'citation': [['_citation.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], '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']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_symop': [['_space_group_symop.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], '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']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_link': [['_audit_link.block_code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']]} 439s Doing full dictionary initialisation 439s Target id: _geom_hbond.distance_ha 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_type.key 439s Target id: _space_group_symop.t 439s Target id: _space_group.multiplicity 439s Target id: _atom_sites_cartn_transform.mat_13 439s Target id: _exptl_crystal.f_000 439s Target id: _cell.reciprocal_angle_gamma 439s Found explicit loop category alias: c for cell 439s Target id: _refln.intensity_calc 439s Target id: _exptl_crystal.colour 439s Target id: _cell.reciprocal_length_c 439s Target id: _space_group_symop.r 439s Target id: _refine_ls.r_factor_all 439s Target id: _model_site.cartn_xyz 439s Found explicit loop category alias: m for model_site 439s Target id: _atom_type_scat.dispersion 439s Found explicit loop category alias: s for atom_type_scat 439s Target id: _atom_site.fract_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.convert_uij_to_betaij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_22 439s Target id: _atom_sites_cartn_transform.mat_11 439s Target id: _cell.reciprocal_length_a 439s Target id: _cell.reciprocal_metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _atom_site.cartn_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.vector_c 439s Target id: _atom_sites_fract_transform.vector 439s Found explicit loop category alias: t for atom_sites_fract_transform 439s Target id: _refln.f_meas_su 439s Target id: _model_site.fract_xyz 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _cell.vector_a 439s Target id: _diffrn_orient_refln.hkl 439s Found explicit loop category alias: a for diffrn_orient_refln 439s Target id: _diffrn_reflns.limit_max 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _atom_site.site_symmetry_multiplicity 439s Found explicit loop category alias: a for atom_site 439s Target id: _refln.f_calc 439s Target id: _atom_type_scat.hi_ang_fox_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _refine_diff.density_min 439s Target id: _atom_site_aniso.matrix_u 439s Found explicit loop category alias: a for atom_site_aniso 439s Target id: _cell.atomic_mass 439s Target id: _cell.reciprocal_orthogonal_matrix 439s Target id: _atom_type_scat.cromer_mann_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _reflns.limit_min 439s Found explicit loop category alias: t for reflns 439s Target id: _diffrn_orient_matrix.ubij 439s Found explicit loop category alias: o for diffrn_orient_matrix 439s Target id: _cell.orthogonal_matrix 439s Found explicit loop category alias: c for cell 439s Target id: _exptl_crystal.density_diffrn 439s Target id: _atom_type_scat.dispersion_imag 439s Found explicit loop category alias: q for atom_type_scat 439s Target id: _space_group.crystal_system 439s Target id: _diffrn_reflns_transf_matrix.tij 439s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 439s Target id: _reflns_shell.d_res_limits 439s Found explicit loop category alias: s for reflns_shell 439s Target id: _atom_sites_fract_transform.matrix 439s Found explicit loop category alias: a for atom_sites_fract_transform 439s Target id: _cell.convert_uiso_to_uij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.vector 439s Target id: _cell.metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_meas 439s Target id: _refine_diff.density_max 439s Target id: _atom_sites_cartn_transform.mat_12 439s Target id: _refln.b_meas 439s Target id: model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 439s atomlist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 439s 439s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 439s 439s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 439s 439s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 439s 439s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 439s 439s 439s molelist = list() 439s dmin = ciffile['_geom.bond_distance_min'] 439s m = 0 439s n = 0 439s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 439s if m1!=0: 439s continue 439s 439s m = drel_runtime.aug_add(m,1) 439s 439s n = drel_runtime.aug_add(n,1) 439s 439s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 439s 439s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 439s 439s while True: 439s connect = "no" 439s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 439s if m2!=m: 439s continue 439s 439s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 439s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range2: 439s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 439s bxyz,tran = Closest( axyz,a2,ciffile) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 439s 439s if d>dmin and d", 'SyntaxError()') 439s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 439s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 439s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 439s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 439s tok = call_errorfunc(self.errorfunc, errtoken, self) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 439s r = errorfunc(token) 439s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 439s raise SyntaxError 439s None 439s Target id: _reflns.limit_max 439s Found explicit loop category alias: t for reflns 439s Target id: _atom_site.tensor_beta 439s Found explicit loop category alias: a for atom_site 439s Target id: _space_group_symop.seitz_matrix 439s Target id: _refln.phase_calc 439s Target id: _geom_hbond.angle_dha 439s Found explicit loop category alias: a for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.matrix 439s Target id: _cell.reciprocal_angle_beta 439s Found explicit loop category alias: c for cell 439s Target id: _cell.reciprocal_angle_alpha 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_calc 439s Target id: _atom_type.number_in_cell 439s Found explicit loop category alias: t for atom_type 439s Target id: _refine_diff.density_rms 439s Target id: geom_bond 439s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 439s 439s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s Target id: _refln.d_spacing 439s Target id: geom_contact 439s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 439s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_model_site.symop"][__pi2]!='1_555': 439s continue 439s 439s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 439s 439s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 439s 439s label = ciffile["_model_site.label"][__pi2] 439s 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range3: 439s 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]) 439s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s tran = list( StarList([i,j,k])) 439s bxyz = drel_runtime.drel_add(axyz,tran) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 439s 439s if dradc: 439s continue 439s 439s 439s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 439s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: geom_angle 439s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d1 = numpy.linalg.norm( v1) 439s 439s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s __loop_range3 = [a for a in __loop_range3 if a > j] 439s for k in __loop_range3: 439s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 439s continue 439s 439s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d2 = numpy.linalg.norm( v2) 439s 439s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 439s continue 439s 439s 439s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 439s 439s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 439s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 439s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: _model_site.radius_contact 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _atom_site_aniso.type_symbol 439s Target id: _model_site.radius_bond 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _diffrn_reflns.limit_min 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _cell.reciprocal_length_b 439s Target id: _geom_hbond.distance_dh 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.a_meas 439s Target id: _refln.f_squared_meas_su 439s Target id: _refln.sin_theta_over_lambda 439s Found explicit loop category alias: r for refln 439s Target id: _cell_measurement_refln.hkl 439s Found explicit loop category alias: c for cell_measurement_refln 439s Target id: _space_group_symop.id 439s Target id: _atom_sites_cartn_transform.mat_33 439s Target id: _geom_angle.value 439s Found explicit loop category alias: a for geom_angle 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _model_site.type_symbol 439s Target id: atom_type 439s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 439s typelist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 439s if type not in typelist: 439s typelist = drel_runtime.aug_append(typelist,type) 439s 439s 439s 439s for type in copy(typelist): 439s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 439s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 439s 439s 439s 439s Target id: _refln.f_complex 439s Found explicit loop category alias: r for refln 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type_scat 439s Target id: _geom_bond.distance 439s Found explicit loop category alias: b for geom_bond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.b_calc 439s Target id: _geom_contact.distance 439s Found explicit loop category alias: c for geom_contact 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.mat_23 439s Target id: _space_group_symop.rt 439s Target id: _geom_hbond.distance_da 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _exptl_crystal_face.hkl 439s Found explicit loop category alias: f for exptl_crystal_face 439s Target id: _refln.a_calc 439s Target id: _refine_ls.f_calc_precision 439s Target id: _cell.vector_b 439s Target id: _refln.f_meas 439s Target id: _atom_sites_cartn_transform.mat_21 439s Target id: _atom_site.type_symbol 439s Target id: _cell.reciprocal_vector_c 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_32 439s Target id: _refln.hkl 439s Found explicit loop category alias: r for refln 439s Target id: _diffrn_refln.hkl 439s Found explicit loop category alias: a for diffrn_refln 439s Target id: _display_colour.rgb 439s Found explicit loop category alias: c for display_colour 439s Target id: _atom_type_scat.dispersion_real 439s Found explicit loop category alias: q for atom_type_scat 439s 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 }"] 439s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 439s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 439s 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 }'] 439s 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 }'] 439s 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 }"] 439s 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 }"] 439s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 439s def SymLat (s,ciffile): 439s if s[0]==' ': 439s v = StarList([5,5,5]) 439s 439s else: 439s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 439s 439s SymLat = numpy.subtract(v,5) 439s 439s 439s return SymLat 439s 439s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 439s def Closest (v,w,ciffile): 439s d = numpy.subtract(v,w) 439s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 439s 439s Closest = list( [drel_runtime.drel_add(v,t),t]) 439s 439s 439s return Closest 439s 439s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 439s def AtomType (s,ciffile): 439s m = len( s) 439s n = 1 439s 439s if m>1 and s[1] not in '0123456789': 439s n = 2 439s 439s 439s if m>2 and s[2] in '+-': 439s n = 3 439s 439s 439s if m>3 and s[3] in '+-': 439s n = 4 439s 439s 439s AtomType = s[0:n] 439s 439s 439s return AtomType 439s 439s Set sub_subject to space_group_symop 439s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 439s def SymEquiv (c,x,ciffile): 439s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 439s 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)) 439s 439s 439s return SymEquiv 439s 439s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 439s def SeitzFromJones (j,ciffile): 439s joneschrs = "123456xyz/,+- " 439s 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') 439s 439s axis = 0 439s 439s sign = 1 439s 439s inum = 0 439s 439s for i in range(0,numpy.subtract(len( j),1)+1,1): 439s c = j[i] 439s if c not in joneschrs: 439s print( 'illegal char in symmetry xyz') 439s 439s 439s if c==' ': 439s continue 439s 439s 439s if c==',': 439s axis = drel_runtime.aug_add(axis,1) 439s inum = 0 439s 439s sign = 1 439s 439s 439s elif c=='+': 439s sign = drel_runtime.drel_dot(+1,1) 439s 439s elif c=='-': 439s sign = drel_runtime.drel_dot(-1,1) 439s 439s elif c=='x': 439s s[axis,0] = sign 439s 439s elif c=='y': 439s s[axis,1] = sign 439s 439s elif c=='z': 439s s[axis,2] = sign 439s 439s else: 439s if inum==0: 439s m = int( c) 439s 439s if inum==1 and c!='/': 439s print( 'illegal num in symmetry xyz') 439s 439s 439s if inum==2: 439s n = int( c) 439s if n==5: 439s print( 'illegal translation in symmetry xyz') 439s 439s 439s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 439s 439s sign = 1 439s 439s 439s 439s inum = drel_runtime.aug_add(inum,1) 439s 439s 439s 439s 439s 439s SeitzFromJones = s 439s 439s 439s return SeitzFromJones 439s 439s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 439s def Symop (n,t,ciffile): 439s d = drel_runtime.drel_add(t,5) 439s 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])) 439s 439s 439s return Symop 439s 439s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 439s def SymKey (s,ciffile): 439s if s=='.': 439s n = 1 439s 439s else: 439s n = int( s[0]) 439s 439s SymKey = n 439s 439s 439s return SymKey 439s 439s _cell.volume: is_value False provide_value False value '635.3' 439s All recursive calls will set allow_defaults to False 439s Recursion watch: call stack: ['_cell.volume'] 439s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 439s Executing function for _cell.volume: 439s Can't import numerical python, this method may not work 439s _________________________ DicEvalTestCase.testDensity __________________________ 439s 439s self = 439s itemname = '_exptl_crystal.density_diffrn' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_exptl_crystal.density_diffrn' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_exptl_crystal.density_diffrn' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_exptl_crystal.density_diffrn' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _exptl_crystal.density_diffrn not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s 439s def testDensity(self): 439s > self.check_value('_exptl_crystal.density_diffrn') 439s 439s TestPyCIFRW.py:1813: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s TestPyCIFRW.py:1798: in check_value 439s result = self.fb[dataname] 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s ciffile = 439s 439s > ??? 439s E UnboundLocalError: cannot access local variable 'numpy' where it is not associated with a value 439s 439s :8: UnboundLocalError 439s ----------------------------- Captured stdout call ----------------------------- 439s CIF_CORE3.0.06 is a DDLm dictionary 439s Import mode All applied to following frames 439s ['_atom_type_scat.dispersion_real_cu', '_diffrn_refln.angle_theta', '_atom_type_scat.cromer_mann_c', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_matrix.ub_21', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.33', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_reflns.limit_h_max', '_exptl_crystal_face.index_k', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13_su', '_exptl_crystal_face.diffr_kappa', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.22', '_cell.angle_alpha', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_33', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_23_su', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_12_su', '_geom_torsion.atom_site_label_1', '_atom_type.atomic_number', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_matrix.ub_31', '_diffrn_refln.counts_bg_1', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.label', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_22_su', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_23', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_y_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_diffrn_orient_refln.angle_omega', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_phi', '_geom_torsion.atom_site_label_3', '_diffrn_reflns.limit_l_max', '_diffrn_refln.index_l', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_5', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha_su', '_diffrn_reflns.limit_k_min', '_diffrn_standard_refln.index_l', '_space_group.name_schoenflies', '_diffrn_refln.counts_net', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_a', '_cell.length_c_su', '_atom_site.cartn_x_su', '_cell.length_b', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_cell.length_a', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_refln.index_k', '_diffrn_orient_refln.index_h', '_atom_site.fract_x_su', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_31', '_atom_sites_fract_transform.mat_12', '_atom_type.radius_bond', '_atom_site.cartn_y', '_diffrn_orient_matrix.ub_33', '_atom_site.cartn_y_su', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_3', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site.fract_z', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_reflns.limit_l_min', '_atom_site.label_component_6', '_reflns.limit_k_min', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_psi', '_display_colour.green', '_diffrn_refln.angle_phi', '_atom_sites_fract_transform.vec_3', '_diffrn_orient_matrix.ub_22', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_11', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.11', '_display_colour.red', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_refln.index_h', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.21', '_reflns.limit_l_max', '_atom_site.label_component_4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_cell.angle_beta_su', '_cell.angle_beta', '_diffrn_refln.counts_total', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_22_su', '_diffrn_standard_refln.index_k', '_diffrn_source.target', '_atom_site_aniso.u_11', '_atom_site.label_component_3', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell_measurement_refln.index_l', '_atom_type.electron_count', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_model_site.symop', '_atom_site_aniso.b_13', '_atom_site.fract_y', '_atom_site_aniso.u_23', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_1', '_cell.length_c', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.vec_3', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_diffrn_orient_refln.index_l', '_atom_site.label_component_0', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.mat_21', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_32', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.31', '_refln.index_l', '_display_colour.hue'] 439s COM_VAL1.4.05 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 439s TEMPL_ATTR1.4.08 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 439s Loopable cats:['citation', 'atom_type_scat', 'geom_hbond', 'diffrn_standard_refln', 'diffrn_reflns_class', 'reflns_shell', 'audit_author', 'audit_contact_author', 'journal_index', 'display_colour', 'publ_author', 'atom_site', 'cell_measurement_refln', 'publ_manuscript_incl_extra', 'refln', 'model_site', 'chemical_conn_atom', 'citation_author', 'geom_torsion', 'reflns_scale', 'space_group_symop', 'geom_bond', 'geom_contact', 'reflns_class', 'geom_angle', 'exptl_crystal_face', 'refine_ls_class', 'publ_body', 'diffrn_attenuator', 'space_group_wyckoff', 'atom_site_aniso', 'space_group_generator', 'diffrn_orient_refln', 'chemical_conn_bond', 'publ_contact_author', 'atom_type', 'audit_link', 'diffrn_radiation_wavelength', 'diffrn_scale_group', 'diffrn_refln', 'citation_editor', 'valence_ref', 'valence_param'] 439s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 439s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('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', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real']} 439s Keys for categories{'citation': [['_citation.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], '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']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_symop': [['_space_group_symop.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], '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']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_link': [['_audit_link.block_code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']]} 439s Doing full dictionary initialisation 439s Target id: _geom_hbond.distance_ha 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_type.key 439s Target id: _space_group_symop.t 439s Target id: _space_group.multiplicity 439s Target id: _atom_sites_cartn_transform.mat_13 439s Target id: _exptl_crystal.f_000 439s Target id: _cell.reciprocal_angle_gamma 439s Found explicit loop category alias: c for cell 439s Target id: _refln.intensity_calc 439s Target id: _exptl_crystal.colour 439s Target id: _cell.reciprocal_length_c 439s Target id: _space_group_symop.r 439s Target id: _refine_ls.r_factor_all 439s Target id: _model_site.cartn_xyz 439s Found explicit loop category alias: m for model_site 439s Target id: _atom_type_scat.dispersion 439s Found explicit loop category alias: s for atom_type_scat 439s Target id: _atom_site.fract_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.convert_uij_to_betaij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_22 439s Target id: _atom_sites_cartn_transform.mat_11 439s Target id: _cell.reciprocal_length_a 439s Target id: _cell.reciprocal_metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _atom_site.cartn_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.vector_c 439s Target id: _atom_sites_fract_transform.vector 439s Found explicit loop category alias: t for atom_sites_fract_transform 439s Target id: _refln.f_meas_su 439s Target id: _model_site.fract_xyz 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _cell.vector_a 439s Target id: _diffrn_orient_refln.hkl 439s Found explicit loop category alias: a for diffrn_orient_refln 439s Target id: _diffrn_reflns.limit_max 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _atom_site.site_symmetry_multiplicity 439s Found explicit loop category alias: a for atom_site 439s Target id: _refln.f_calc 439s Target id: _atom_type_scat.hi_ang_fox_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _refine_diff.density_min 439s Target id: _atom_site_aniso.matrix_u 439s Found explicit loop category alias: a for atom_site_aniso 439s Target id: _cell.atomic_mass 439s Target id: _cell.reciprocal_orthogonal_matrix 439s Target id: _atom_type_scat.cromer_mann_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _reflns.limit_min 439s Found explicit loop category alias: t for reflns 439s Target id: _diffrn_orient_matrix.ubij 439s Found explicit loop category alias: o for diffrn_orient_matrix 439s Target id: _cell.orthogonal_matrix 439s Found explicit loop category alias: c for cell 439s Target id: _exptl_crystal.density_diffrn 439s Target id: _atom_type_scat.dispersion_imag 439s Found explicit loop category alias: q for atom_type_scat 439s Target id: _space_group.crystal_system 439s Target id: _diffrn_reflns_transf_matrix.tij 439s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 439s Target id: _reflns_shell.d_res_limits 439s Found explicit loop category alias: s for reflns_shell 439s Target id: _atom_sites_fract_transform.matrix 439s Found explicit loop category alias: a for atom_sites_fract_transform 439s Target id: _cell.convert_uiso_to_uij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.vector 439s Target id: _cell.metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_meas 439s Target id: _refine_diff.density_max 439s Target id: _atom_sites_cartn_transform.mat_12 439s Target id: _refln.b_meas 439s Target id: model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 439s atomlist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 439s 439s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 439s 439s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 439s 439s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 439s 439s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 439s 439s 439s molelist = list() 439s dmin = ciffile['_geom.bond_distance_min'] 439s m = 0 439s n = 0 439s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 439s if m1!=0: 439s continue 439s 439s m = drel_runtime.aug_add(m,1) 439s 439s n = drel_runtime.aug_add(n,1) 439s 439s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 439s 439s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 439s 439s while True: 439s connect = "no" 439s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 439s if m2!=m: 439s continue 439s 439s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 439s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range2: 439s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 439s bxyz,tran = Closest( axyz,a2,ciffile) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 439s 439s if d>dmin and d", 'SyntaxError()') 439s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 439s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 439s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 439s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 439s tok = call_errorfunc(self.errorfunc, errtoken, self) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 439s r = errorfunc(token) 439s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 439s raise SyntaxError 439s None 439s Target id: _reflns.limit_max 439s Found explicit loop category alias: t for reflns 439s Target id: _atom_site.tensor_beta 439s Found explicit loop category alias: a for atom_site 439s Target id: _space_group_symop.seitz_matrix 439s Target id: _refln.phase_calc 439s Target id: _geom_hbond.angle_dha 439s Found explicit loop category alias: a for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.matrix 439s Target id: _cell.reciprocal_angle_beta 439s Found explicit loop category alias: c for cell 439s Target id: _cell.reciprocal_angle_alpha 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_calc 439s Target id: _atom_type.number_in_cell 439s Found explicit loop category alias: t for atom_type 439s Target id: _refine_diff.density_rms 439s Target id: geom_bond 439s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 439s 439s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s Target id: _refln.d_spacing 439s Target id: geom_contact 439s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 439s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_model_site.symop"][__pi2]!='1_555': 439s continue 439s 439s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 439s 439s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 439s 439s label = ciffile["_model_site.label"][__pi2] 439s 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range3: 439s 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]) 439s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s tran = list( StarList([i,j,k])) 439s bxyz = drel_runtime.drel_add(axyz,tran) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 439s 439s if dradc: 439s continue 439s 439s 439s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 439s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: geom_angle 439s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d1 = numpy.linalg.norm( v1) 439s 439s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s __loop_range3 = [a for a in __loop_range3 if a > j] 439s for k in __loop_range3: 439s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 439s continue 439s 439s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d2 = numpy.linalg.norm( v2) 439s 439s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 439s continue 439s 439s 439s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 439s 439s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 439s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 439s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: _model_site.radius_contact 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _atom_site_aniso.type_symbol 439s Target id: _model_site.radius_bond 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _diffrn_reflns.limit_min 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _cell.reciprocal_length_b 439s Target id: _geom_hbond.distance_dh 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.a_meas 439s Target id: _refln.f_squared_meas_su 439s Target id: _refln.sin_theta_over_lambda 439s Found explicit loop category alias: r for refln 439s Target id: _cell_measurement_refln.hkl 439s Found explicit loop category alias: c for cell_measurement_refln 439s Target id: _space_group_symop.id 439s Target id: _atom_sites_cartn_transform.mat_33 439s Target id: _geom_angle.value 439s Found explicit loop category alias: a for geom_angle 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _model_site.type_symbol 439s Target id: atom_type 439s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 439s typelist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 439s if type not in typelist: 439s typelist = drel_runtime.aug_append(typelist,type) 439s 439s 439s 439s for type in copy(typelist): 439s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 439s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 439s 439s 439s 439s Target id: _refln.f_complex 439s Found explicit loop category alias: r for refln 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type_scat 439s Target id: _geom_bond.distance 439s Found explicit loop category alias: b for geom_bond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.b_calc 439s Target id: _geom_contact.distance 439s Found explicit loop category alias: c for geom_contact 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.mat_23 439s Target id: _space_group_symop.rt 439s Target id: _geom_hbond.distance_da 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _exptl_crystal_face.hkl 439s Found explicit loop category alias: f for exptl_crystal_face 439s Target id: _refln.a_calc 439s Target id: _refine_ls.f_calc_precision 439s Target id: _cell.vector_b 439s Target id: _refln.f_meas 439s Target id: _atom_sites_cartn_transform.mat_21 439s Target id: _atom_site.type_symbol 439s Target id: _cell.reciprocal_vector_c 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_32 439s Target id: _refln.hkl 439s Found explicit loop category alias: r for refln 439s Target id: _diffrn_refln.hkl 439s Found explicit loop category alias: a for diffrn_refln 439s Target id: _display_colour.rgb 439s Found explicit loop category alias: c for display_colour 439s Target id: _atom_type_scat.dispersion_real 439s Found explicit loop category alias: q for atom_type_scat 439s 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 }"] 439s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 439s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 439s 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 }'] 439s 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 }'] 439s 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 }"] 439s 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 }"] 439s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 439s def SymLat (s,ciffile): 439s if s[0]==' ': 439s v = StarList([5,5,5]) 439s 439s else: 439s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 439s 439s SymLat = numpy.subtract(v,5) 439s 439s 439s return SymLat 439s 439s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 439s def Closest (v,w,ciffile): 439s d = numpy.subtract(v,w) 439s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 439s 439s Closest = list( [drel_runtime.drel_add(v,t),t]) 439s 439s 439s return Closest 439s 439s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 439s def AtomType (s,ciffile): 439s m = len( s) 439s n = 1 439s 439s if m>1 and s[1] not in '0123456789': 439s n = 2 439s 439s 439s if m>2 and s[2] in '+-': 439s n = 3 439s 439s 439s if m>3 and s[3] in '+-': 439s n = 4 439s 439s 439s AtomType = s[0:n] 439s 439s 439s return AtomType 439s 439s Set sub_subject to space_group_symop 439s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 439s def SymEquiv (c,x,ciffile): 439s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 439s 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)) 439s 439s 439s return SymEquiv 439s 439s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 439s def SeitzFromJones (j,ciffile): 439s joneschrs = "123456xyz/,+- " 439s 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') 439s 439s axis = 0 439s 439s sign = 1 439s 439s inum = 0 439s 439s for i in range(0,numpy.subtract(len( j),1)+1,1): 439s c = j[i] 439s if c not in joneschrs: 439s print( 'illegal char in symmetry xyz') 439s 439s 439s if c==' ': 439s continue 439s 439s 439s if c==',': 439s axis = drel_runtime.aug_add(axis,1) 439s inum = 0 439s 439s sign = 1 439s 439s 439s elif c=='+': 439s sign = drel_runtime.drel_dot(+1,1) 439s 439s elif c=='-': 439s sign = drel_runtime.drel_dot(-1,1) 439s 439s elif c=='x': 439s s[axis,0] = sign 439s 439s elif c=='y': 439s s[axis,1] = sign 439s 439s elif c=='z': 439s s[axis,2] = sign 439s 439s else: 439s if inum==0: 439s m = int( c) 439s 439s if inum==1 and c!='/': 439s print( 'illegal num in symmetry xyz') 439s 439s 439s if inum==2: 439s n = int( c) 439s if n==5: 439s print( 'illegal translation in symmetry xyz') 439s 439s 439s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 439s 439s sign = 1 439s 439s 439s 439s inum = drel_runtime.aug_add(inum,1) 439s 439s 439s 439s 439s 439s SeitzFromJones = s 439s 439s 439s return SeitzFromJones 439s 439s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 439s def Symop (n,t,ciffile): 439s d = drel_runtime.drel_add(t,5) 439s 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])) 439s 439s 439s return Symop 439s 439s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 439s def SymKey (s,ciffile): 439s if s=='.': 439s n = 1 439s 439s else: 439s n = int( s[0]) 439s 439s SymKey = n 439s 439s 439s return SymKey 439s 439s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 439s All recursive calls will set allow_defaults to False 439s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 439s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 439s Executing function for _exptl_crystal.density_diffrn: 439s Can't import numerical python, this method may not work 439s _______________________ DicEvalTestCase.testEigenSystem ________________________ 439s 439s self = 439s itemname = '_model_site.adp_matrix_beta' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_model_site.adp_matrix_beta' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_model_site.adp_matrix_beta' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_model_site.adp_matrix_beta' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _model_site.adp_matrix_beta not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s 439s def testEigenSystem(self): 439s """Test that question marks are seen as missing values""" 439s self.fb.provide_value = True 439s > result = self.fb['_model_site.adp_eigen_system'] 439s 439s TestPyCIFRW.py:1835: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:469: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=True,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s :19: in pyfunc 439s ??? 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s :20: in pyfunc 439s ??? 439s :16: in drel_func 439s ??? 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = , keyvalue = 1 439s cat_id = 'space_group_symop' 439s 439s def GetKeyedSemanticPacket(self,keyvalue,cat_id): 439s """Return a complete packet for category `cat_id` where the 439s category key for the category equals `keyvalue`. This routine 439s will understand any joined loops, so if separate loops in the 439s datafile belong to the 439s same category hierarchy (e.g. `_atom_site` and `_atom_site_aniso`), 439s the returned `StarPacket` object will contain datanames from 439s both categories.""" 439s target_keys = self.dictionary.cat_key_table[cat_id] 439s target_keys = [k[0] for k in target_keys] #one only in each list 439s p = StarPacket() 439s # set case-sensitivity flag 439s lcase = False 439s if self.dictionary[target_keys[0]]['_type.contents'] in ['Code','Tag','Name']: 439s lcase = True 439s for cat_key in target_keys: 439s try: 439s extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) 439s except KeyError: #missing key 439s try: 439s test_key = self[cat_key] #generate key if possible 439s print('Test key is %s' % repr( test_key )) 439s if test_key is not None and\ 439s not (isinstance(test_key,list) and (None in test_key or len(test_key)==0)): 439s print('Getting packet for key %s' % repr( keyvalue )) 439s extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) 439s except: #cannot be generated 439s continue 439s except ValueError: #none/more than one, assume none 439s continue 439s #extra_packet = self.dictionary.generate_default_packet(cat_id,cat_key,keyvalue) 439s p.merge_packet(extra_packet) 439s # the following attributes used to calculate missing values 439s for keyname in target_keys: 439s if hasattr(p,keyname): 439s p.key = [keyname] 439s break 439s if not hasattr(p,"key"): 439s > raise ValueError("No key found for %s, packet is %s" % (cat_id,str(p))) 439s E ValueError: No key found for space_group_symop, packet is [] 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:987: ValueError 439s ----------------------------- Captured stdout call ----------------------------- 439s CIF_CORE3.0.06 is a DDLm dictionary 439s Import mode All applied to following frames 439s ['_atom_type_scat.dispersion_real_cu', '_diffrn_refln.angle_theta', '_atom_type_scat.cromer_mann_c', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_matrix.ub_21', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.33', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_reflns.limit_h_max', '_exptl_crystal_face.index_k', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13_su', '_exptl_crystal_face.diffr_kappa', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.22', '_cell.angle_alpha', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_33', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_23_su', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_12_su', '_geom_torsion.atom_site_label_1', '_atom_type.atomic_number', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_matrix.ub_31', '_diffrn_refln.counts_bg_1', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.label', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_22_su', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_23', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_y_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_diffrn_orient_refln.angle_omega', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_phi', '_geom_torsion.atom_site_label_3', '_diffrn_reflns.limit_l_max', '_diffrn_refln.index_l', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_5', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha_su', '_diffrn_reflns.limit_k_min', '_diffrn_standard_refln.index_l', '_space_group.name_schoenflies', '_diffrn_refln.counts_net', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_a', '_cell.length_c_su', '_atom_site.cartn_x_su', '_cell.length_b', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_cell.length_a', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_refln.index_k', '_diffrn_orient_refln.index_h', '_atom_site.fract_x_su', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_31', '_atom_sites_fract_transform.mat_12', '_atom_type.radius_bond', '_atom_site.cartn_y', '_diffrn_orient_matrix.ub_33', '_atom_site.cartn_y_su', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_3', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site.fract_z', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_reflns.limit_l_min', '_atom_site.label_component_6', '_reflns.limit_k_min', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_psi', '_display_colour.green', '_diffrn_refln.angle_phi', '_atom_sites_fract_transform.vec_3', '_diffrn_orient_matrix.ub_22', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_11', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.11', '_display_colour.red', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_refln.index_h', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.21', '_reflns.limit_l_max', '_atom_site.label_component_4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_cell.angle_beta_su', '_cell.angle_beta', '_diffrn_refln.counts_total', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_22_su', '_diffrn_standard_refln.index_k', '_diffrn_source.target', '_atom_site_aniso.u_11', '_atom_site.label_component_3', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell_measurement_refln.index_l', '_atom_type.electron_count', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_model_site.symop', '_atom_site_aniso.b_13', '_atom_site.fract_y', '_atom_site_aniso.u_23', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_1', '_cell.length_c', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.vec_3', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_diffrn_orient_refln.index_l', '_atom_site.label_component_0', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.mat_21', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_32', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.31', '_refln.index_l', '_display_colour.hue'] 439s COM_VAL1.4.05 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 439s TEMPL_ATTR1.4.08 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 439s Loopable cats:['citation', 'atom_type_scat', 'geom_hbond', 'diffrn_standard_refln', 'diffrn_reflns_class', 'reflns_shell', 'audit_author', 'audit_contact_author', 'journal_index', 'display_colour', 'publ_author', 'atom_site', 'cell_measurement_refln', 'publ_manuscript_incl_extra', 'refln', 'model_site', 'chemical_conn_atom', 'citation_author', 'geom_torsion', 'reflns_scale', 'space_group_symop', 'geom_bond', 'geom_contact', 'reflns_class', 'geom_angle', 'exptl_crystal_face', 'refine_ls_class', 'publ_body', 'diffrn_attenuator', 'space_group_wyckoff', 'atom_site_aniso', 'space_group_generator', 'diffrn_orient_refln', 'chemical_conn_bond', 'publ_contact_author', 'atom_type', 'audit_link', 'diffrn_radiation_wavelength', 'diffrn_scale_group', 'diffrn_refln', 'citation_editor', 'valence_ref', 'valence_param'] 439s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 439s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('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', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real']} 439s Keys for categories{'citation': [['_citation.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], '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']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_symop': [['_space_group_symop.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], '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']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_link': [['_audit_link.block_code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']]} 439s Doing full dictionary initialisation 439s Target id: _geom_hbond.distance_ha 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_type.key 439s Target id: _space_group_symop.t 439s Target id: _space_group.multiplicity 439s Target id: _atom_sites_cartn_transform.mat_13 439s Target id: _exptl_crystal.f_000 439s Target id: _cell.reciprocal_angle_gamma 439s Found explicit loop category alias: c for cell 439s Target id: _refln.intensity_calc 439s Target id: _exptl_crystal.colour 439s Target id: _cell.reciprocal_length_c 439s Target id: _space_group_symop.r 439s Target id: _refine_ls.r_factor_all 439s Target id: _model_site.cartn_xyz 439s Found explicit loop category alias: m for model_site 439s Target id: _atom_type_scat.dispersion 439s Found explicit loop category alias: s for atom_type_scat 439s Target id: _atom_site.fract_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.convert_uij_to_betaij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_22 439s Target id: _atom_sites_cartn_transform.mat_11 439s Target id: _cell.reciprocal_length_a 439s Target id: _cell.reciprocal_metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _atom_site.cartn_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.vector_c 439s Target id: _atom_sites_fract_transform.vector 439s Found explicit loop category alias: t for atom_sites_fract_transform 439s Target id: _refln.f_meas_su 439s Target id: _model_site.fract_xyz 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _cell.vector_a 439s Target id: _diffrn_orient_refln.hkl 439s Found explicit loop category alias: a for diffrn_orient_refln 439s Target id: _diffrn_reflns.limit_max 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _atom_site.site_symmetry_multiplicity 439s Found explicit loop category alias: a for atom_site 439s Target id: _refln.f_calc 439s Target id: _atom_type_scat.hi_ang_fox_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _refine_diff.density_min 439s Target id: _atom_site_aniso.matrix_u 439s Found explicit loop category alias: a for atom_site_aniso 439s Target id: _cell.atomic_mass 439s Target id: _cell.reciprocal_orthogonal_matrix 439s Target id: _atom_type_scat.cromer_mann_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _reflns.limit_min 439s Found explicit loop category alias: t for reflns 439s Target id: _diffrn_orient_matrix.ubij 439s Found explicit loop category alias: o for diffrn_orient_matrix 439s Target id: _cell.orthogonal_matrix 439s Found explicit loop category alias: c for cell 439s Target id: _exptl_crystal.density_diffrn 439s Target id: _atom_type_scat.dispersion_imag 439s Found explicit loop category alias: q for atom_type_scat 439s Target id: _space_group.crystal_system 439s Target id: _diffrn_reflns_transf_matrix.tij 439s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 439s Target id: _reflns_shell.d_res_limits 439s Found explicit loop category alias: s for reflns_shell 439s Target id: _atom_sites_fract_transform.matrix 439s Found explicit loop category alias: a for atom_sites_fract_transform 439s Target id: _cell.convert_uiso_to_uij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.vector 439s Target id: _cell.metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_meas 439s Target id: _refine_diff.density_max 439s Target id: _atom_sites_cartn_transform.mat_12 439s Target id: _refln.b_meas 439s Target id: model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 439s atomlist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 439s 439s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 439s 439s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 439s 439s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 439s 439s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 439s 439s 439s molelist = list() 439s dmin = ciffile['_geom.bond_distance_min'] 439s m = 0 439s n = 0 439s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 439s if m1!=0: 439s continue 439s 439s m = drel_runtime.aug_add(m,1) 439s 439s n = drel_runtime.aug_add(n,1) 439s 439s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 439s 439s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 439s 439s while True: 439s connect = "no" 439s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 439s if m2!=m: 439s continue 439s 439s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 439s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range2: 439s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 439s bxyz,tran = Closest( axyz,a2,ciffile) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 439s 439s if d>dmin and d", 'SyntaxError()') 439s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 439s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 439s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 439s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 439s tok = call_errorfunc(self.errorfunc, errtoken, self) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 439s r = errorfunc(token) 439s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 439s raise SyntaxError 439s None 439s Target id: _reflns.limit_max 439s Found explicit loop category alias: t for reflns 439s Target id: _atom_site.tensor_beta 439s Found explicit loop category alias: a for atom_site 439s Target id: _space_group_symop.seitz_matrix 439s Target id: _refln.phase_calc 439s Target id: _geom_hbond.angle_dha 439s Found explicit loop category alias: a for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.matrix 439s Target id: _cell.reciprocal_angle_beta 439s Found explicit loop category alias: c for cell 439s Target id: _cell.reciprocal_angle_alpha 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_calc 439s Target id: _atom_type.number_in_cell 439s Found explicit loop category alias: t for atom_type 439s Target id: _refine_diff.density_rms 439s Target id: geom_bond 439s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 439s 439s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s Target id: _refln.d_spacing 439s Target id: geom_contact 439s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 439s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_model_site.symop"][__pi2]!='1_555': 439s continue 439s 439s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 439s 439s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 439s 439s label = ciffile["_model_site.label"][__pi2] 439s 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range3: 439s 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]) 439s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s tran = list( StarList([i,j,k])) 439s bxyz = drel_runtime.drel_add(axyz,tran) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 439s 439s if dradc: 439s continue 439s 439s 439s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 439s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: geom_angle 439s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d1 = numpy.linalg.norm( v1) 439s 439s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s __loop_range3 = [a for a in __loop_range3 if a > j] 439s for k in __loop_range3: 439s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 439s continue 439s 439s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d2 = numpy.linalg.norm( v2) 439s 439s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 439s continue 439s 439s 439s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 439s 439s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 439s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 439s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: _model_site.radius_contact 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _atom_site_aniso.type_symbol 439s Target id: _model_site.radius_bond 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _diffrn_reflns.limit_min 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _cell.reciprocal_length_b 439s Target id: _geom_hbond.distance_dh 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.a_meas 439s Target id: _refln.f_squared_meas_su 439s Target id: _refln.sin_theta_over_lambda 439s Found explicit loop category alias: r for refln 439s Target id: _cell_measurement_refln.hkl 439s Found explicit loop category alias: c for cell_measurement_refln 439s Target id: _space_group_symop.id 439s Target id: _atom_sites_cartn_transform.mat_33 439s Target id: _geom_angle.value 439s Found explicit loop category alias: a for geom_angle 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _model_site.type_symbol 439s Target id: atom_type 439s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 439s typelist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 439s if type not in typelist: 439s typelist = drel_runtime.aug_append(typelist,type) 439s 439s 439s 439s for type in copy(typelist): 439s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 439s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 439s 439s 439s 439s Target id: _refln.f_complex 439s Found explicit loop category alias: r for refln 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type_scat 439s Target id: _geom_bond.distance 439s Found explicit loop category alias: b for geom_bond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.b_calc 439s Target id: _geom_contact.distance 439s Found explicit loop category alias: c for geom_contact 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.mat_23 439s Target id: _space_group_symop.rt 439s Target id: _geom_hbond.distance_da 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _exptl_crystal_face.hkl 439s Found explicit loop category alias: f for exptl_crystal_face 439s Target id: _refln.a_calc 439s Target id: _refine_ls.f_calc_precision 439s Target id: _cell.vector_b 439s Target id: _refln.f_meas 439s Target id: _atom_sites_cartn_transform.mat_21 439s Target id: _atom_site.type_symbol 439s Target id: _cell.reciprocal_vector_c 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_32 439s Target id: _refln.hkl 439s Found explicit loop category alias: r for refln 439s Target id: _diffrn_refln.hkl 439s Found explicit loop category alias: a for diffrn_refln 439s Target id: _display_colour.rgb 439s Found explicit loop category alias: c for display_colour 439s Target id: _atom_type_scat.dispersion_real 439s Found explicit loop category alias: q for atom_type_scat 439s 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 }"] 439s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 439s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 439s 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 }'] 439s 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 }'] 439s 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 }"] 439s 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 }"] 439s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 439s def SymLat (s,ciffile): 439s if s[0]==' ': 439s v = StarList([5,5,5]) 439s 439s else: 439s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 439s 439s SymLat = numpy.subtract(v,5) 439s 439s 439s return SymLat 439s 439s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 439s def Closest (v,w,ciffile): 439s d = numpy.subtract(v,w) 439s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 439s 439s Closest = list( [drel_runtime.drel_add(v,t),t]) 439s 439s 439s return Closest 439s 439s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 439s def AtomType (s,ciffile): 439s m = len( s) 439s n = 1 439s 439s if m>1 and s[1] not in '0123456789': 439s n = 2 439s 439s 439s if m>2 and s[2] in '+-': 439s n = 3 439s 439s 439s if m>3 and s[3] in '+-': 439s n = 4 439s 439s 439s AtomType = s[0:n] 439s 439s 439s return AtomType 439s 439s Set sub_subject to space_group_symop 439s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 439s def SymEquiv (c,x,ciffile): 439s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 439s 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)) 439s 439s 439s return SymEquiv 439s 439s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 439s def SeitzFromJones (j,ciffile): 439s joneschrs = "123456xyz/,+- " 439s 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') 439s 439s axis = 0 439s 439s sign = 1 439s 439s inum = 0 439s 439s for i in range(0,numpy.subtract(len( j),1)+1,1): 439s c = j[i] 439s if c not in joneschrs: 439s print( 'illegal char in symmetry xyz') 439s 439s 439s if c==' ': 439s continue 439s 439s 439s if c==',': 439s axis = drel_runtime.aug_add(axis,1) 439s inum = 0 439s 439s sign = 1 439s 439s 439s elif c=='+': 439s sign = drel_runtime.drel_dot(+1,1) 439s 439s elif c=='-': 439s sign = drel_runtime.drel_dot(-1,1) 439s 439s elif c=='x': 439s s[axis,0] = sign 439s 439s elif c=='y': 439s s[axis,1] = sign 439s 439s elif c=='z': 439s s[axis,2] = sign 439s 439s else: 439s if inum==0: 439s m = int( c) 439s 439s if inum==1 and c!='/': 439s print( 'illegal num in symmetry xyz') 439s 439s 439s if inum==2: 439s n = int( c) 439s if n==5: 439s print( 'illegal translation in symmetry xyz') 439s 439s 439s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 439s 439s sign = 1 439s 439s 439s 439s inum = drel_runtime.aug_add(inum,1) 439s 439s 439s 439s 439s 439s SeitzFromJones = s 439s 439s 439s return SeitzFromJones 439s 439s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 439s def Symop (n,t,ciffile): 439s d = drel_runtime.drel_add(t,5) 439s 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])) 439s 439s 439s return Symop 439s 439s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 439s def SymKey (s,ciffile): 439s if s=='.': 439s n = 1 439s 439s else: 439s n = int( s[0]) 439s 439s SymKey = n 439s 439s 439s return SymKey 439s 439s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 439s All recursive calls will set allow_defaults to False 439s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 439s Aliases for _model_site.adp_eigen_system: [] 439s Executing function for _model_site.adp_eigen_system: 439s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 439s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 439s Executing function for _model_site.adp_matrix_beta: 439s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 439s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 439s Function passed variables 'o1' '1_555' 439s Can't import numerical python, this method may not work 439s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 439s _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)'] 439s _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)'] 439s _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)'] 439s _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)'] 439s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 439s _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'] 439s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 439s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 439s _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)'] 439s _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)'] 439s _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)'] 439s _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)'] 439s _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)'] 439s _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)'] 439s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 439s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 439s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 439s Executing function for _space_group_symop.id: 439s _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'] 439s Function passed variables 0 439s Can't import numerical python, this method may not work 439s ______________________ DicEvalTestCase.testFullCalcAlias _______________________ 439s 439s self = 439s itemname = '_refln.F_calc' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_refln.f_calc' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_refln.F_calc' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_refln.F_calc' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _refln.F_calc not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_refln.f_complex' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_refln.f_complex' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_refln.f_complex' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_refln.f_complex' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _refln.f_complex not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_refln.form_factor_table' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_refln.form_factor_table' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_refln.form_factor_table' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_refln.form_factor_table' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _refln.form_factor_table not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_refln.sin_theta_over_lambda' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_refln.sin_theta_over_lambda' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_refln.sin_theta_over_lambda' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_refln.sin_theta_over_lambda' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _refln.sin_theta_over_lambda not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_cell.reciprocal_metric_tensor' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_cell.reciprocal_metric_tensor' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_cell.reciprocal_metric_tensor' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_cell.reciprocal_metric_tensor' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _cell.reciprocal_metric_tensor not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s 439s def testFullCalcAlias(self): 439s """Test that a calculation is performed if dependent datanames 439s have aliased values""" 439s del self.fb_old['_relfn.F_calc'] 439s > result = self.fb_old['_refln.F_calc'] 439s 439s TestPyCIFRW.py:1830: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s :17: in pyfunc 439s ??? 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s :49: in pyfunc 439s ??? 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s :47: in pyfunc 439s ??? 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s :20: in pyfunc 439s ??? 439s :16: in drel_func 439s ??? 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s ciffile = 439s 439s > ??? 439s E NameError: name 'drel_runtime' is not defined 439s 439s :8: NameError 439s ----------------------------- Captured stdout call ----------------------------- 439s CIF_CORE3.0.06 is a DDLm dictionary 439s Import mode All applied to following frames 439s ['_atom_type_scat.dispersion_real_cu', '_diffrn_refln.angle_theta', '_atom_type_scat.cromer_mann_c', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_matrix.ub_21', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.33', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_reflns.limit_h_max', '_exptl_crystal_face.index_k', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13_su', '_exptl_crystal_face.diffr_kappa', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.22', '_cell.angle_alpha', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_33', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_23_su', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_12_su', '_geom_torsion.atom_site_label_1', '_atom_type.atomic_number', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_matrix.ub_31', '_diffrn_refln.counts_bg_1', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.label', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_22_su', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_23', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_y_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_diffrn_orient_refln.angle_omega', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_phi', '_geom_torsion.atom_site_label_3', '_diffrn_reflns.limit_l_max', '_diffrn_refln.index_l', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_5', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha_su', '_diffrn_reflns.limit_k_min', '_diffrn_standard_refln.index_l', '_space_group.name_schoenflies', '_diffrn_refln.counts_net', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_a', '_cell.length_c_su', '_atom_site.cartn_x_su', '_cell.length_b', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_cell.length_a', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_refln.index_k', '_diffrn_orient_refln.index_h', '_atom_site.fract_x_su', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_31', '_atom_sites_fract_transform.mat_12', '_atom_type.radius_bond', '_atom_site.cartn_y', '_diffrn_orient_matrix.ub_33', '_atom_site.cartn_y_su', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_3', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site.fract_z', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_reflns.limit_l_min', '_atom_site.label_component_6', '_reflns.limit_k_min', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_psi', '_display_colour.green', '_diffrn_refln.angle_phi', '_atom_sites_fract_transform.vec_3', '_diffrn_orient_matrix.ub_22', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_11', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.11', '_display_colour.red', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_refln.index_h', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.21', '_reflns.limit_l_max', '_atom_site.label_component_4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_cell.angle_beta_su', '_cell.angle_beta', '_diffrn_refln.counts_total', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_22_su', '_diffrn_standard_refln.index_k', '_diffrn_source.target', '_atom_site_aniso.u_11', '_atom_site.label_component_3', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell_measurement_refln.index_l', '_atom_type.electron_count', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_model_site.symop', '_atom_site_aniso.b_13', '_atom_site.fract_y', '_atom_site_aniso.u_23', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_1', '_cell.length_c', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.vec_3', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_diffrn_orient_refln.index_l', '_atom_site.label_component_0', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.mat_21', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_32', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.31', '_refln.index_l', '_display_colour.hue'] 439s COM_VAL1.4.05 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 439s TEMPL_ATTR1.4.08 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 439s Loopable cats:['citation', 'atom_type_scat', 'geom_hbond', 'diffrn_standard_refln', 'diffrn_reflns_class', 'reflns_shell', 'audit_author', 'audit_contact_author', 'journal_index', 'display_colour', 'publ_author', 'atom_site', 'cell_measurement_refln', 'publ_manuscript_incl_extra', 'refln', 'model_site', 'chemical_conn_atom', 'citation_author', 'geom_torsion', 'reflns_scale', 'space_group_symop', 'geom_bond', 'geom_contact', 'reflns_class', 'geom_angle', 'exptl_crystal_face', 'refine_ls_class', 'publ_body', 'diffrn_attenuator', 'space_group_wyckoff', 'atom_site_aniso', 'space_group_generator', 'diffrn_orient_refln', 'chemical_conn_bond', 'publ_contact_author', 'atom_type', 'audit_link', 'diffrn_radiation_wavelength', 'diffrn_scale_group', 'diffrn_refln', 'citation_editor', 'valence_ref', 'valence_param'] 439s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 439s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('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', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real']} 439s Keys for categories{'citation': [['_citation.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], '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']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_symop': [['_space_group_symop.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], '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']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_link': [['_audit_link.block_code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']]} 439s Doing full dictionary initialisation 439s Target id: _geom_hbond.distance_ha 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_type.key 439s Target id: _space_group_symop.t 439s Target id: _space_group.multiplicity 439s Target id: _atom_sites_cartn_transform.mat_13 439s Target id: _exptl_crystal.f_000 439s Target id: _cell.reciprocal_angle_gamma 439s Found explicit loop category alias: c for cell 439s Target id: _refln.intensity_calc 439s Target id: _exptl_crystal.colour 439s Target id: _cell.reciprocal_length_c 439s Target id: _space_group_symop.r 439s Target id: _refine_ls.r_factor_all 439s Target id: _model_site.cartn_xyz 439s Found explicit loop category alias: m for model_site 439s Target id: _atom_type_scat.dispersion 439s Found explicit loop category alias: s for atom_type_scat 439s Target id: _atom_site.fract_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.convert_uij_to_betaij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_22 439s Target id: _atom_sites_cartn_transform.mat_11 439s Target id: _cell.reciprocal_length_a 439s Target id: _cell.reciprocal_metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _atom_site.cartn_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.vector_c 439s Target id: _atom_sites_fract_transform.vector 439s Found explicit loop category alias: t for atom_sites_fract_transform 439s Target id: _refln.f_meas_su 439s Target id: _model_site.fract_xyz 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _cell.vector_a 439s Target id: _diffrn_orient_refln.hkl 439s Found explicit loop category alias: a for diffrn_orient_refln 439s Target id: _diffrn_reflns.limit_max 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _atom_site.site_symmetry_multiplicity 439s Found explicit loop category alias: a for atom_site 439s Target id: _refln.f_calc 439s Target id: _atom_type_scat.hi_ang_fox_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _refine_diff.density_min 439s Target id: _atom_site_aniso.matrix_u 439s Found explicit loop category alias: a for atom_site_aniso 439s Target id: _cell.atomic_mass 439s Target id: _cell.reciprocal_orthogonal_matrix 439s Target id: _atom_type_scat.cromer_mann_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _reflns.limit_min 439s Found explicit loop category alias: t for reflns 439s Target id: _diffrn_orient_matrix.ubij 439s Found explicit loop category alias: o for diffrn_orient_matrix 439s Target id: _cell.orthogonal_matrix 439s Found explicit loop category alias: c for cell 439s Target id: _exptl_crystal.density_diffrn 439s Target id: _atom_type_scat.dispersion_imag 439s Found explicit loop category alias: q for atom_type_scat 439s Target id: _space_group.crystal_system 439s Target id: _diffrn_reflns_transf_matrix.tij 439s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 439s Target id: _reflns_shell.d_res_limits 439s Found explicit loop category alias: s for reflns_shell 439s Target id: _atom_sites_fract_transform.matrix 439s Found explicit loop category alias: a for atom_sites_fract_transform 439s Target id: _cell.convert_uiso_to_uij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.vector 439s Target id: _cell.metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_meas 439s Target id: _refine_diff.density_max 439s Target id: _atom_sites_cartn_transform.mat_12 439s Target id: _refln.b_meas 439s Target id: model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 439s atomlist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 439s 439s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 439s 439s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 439s 439s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 439s 439s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 439s 439s 439s molelist = list() 439s dmin = ciffile['_geom.bond_distance_min'] 439s m = 0 439s n = 0 439s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 439s if m1!=0: 439s continue 439s 439s m = drel_runtime.aug_add(m,1) 439s 439s n = drel_runtime.aug_add(n,1) 439s 439s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 439s 439s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 439s 439s while True: 439s connect = "no" 439s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 439s if m2!=m: 439s continue 439s 439s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 439s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range2: 439s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 439s bxyz,tran = Closest( axyz,a2,ciffile) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 439s 439s if d>dmin and d", 'SyntaxError()') 439s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 439s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 439s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 439s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 439s tok = call_errorfunc(self.errorfunc, errtoken, self) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 439s r = errorfunc(token) 439s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 439s raise SyntaxError 439s None 439s Target id: _reflns.limit_max 439s Found explicit loop category alias: t for reflns 439s Target id: _atom_site.tensor_beta 439s Found explicit loop category alias: a for atom_site 439s Target id: _space_group_symop.seitz_matrix 439s Target id: _refln.phase_calc 439s Target id: _geom_hbond.angle_dha 439s Found explicit loop category alias: a for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.matrix 439s Target id: _cell.reciprocal_angle_beta 439s Found explicit loop category alias: c for cell 439s Target id: _cell.reciprocal_angle_alpha 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_calc 439s Target id: _atom_type.number_in_cell 439s Found explicit loop category alias: t for atom_type 439s Target id: _refine_diff.density_rms 439s Target id: geom_bond 439s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 439s 439s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s Target id: _refln.d_spacing 439s Target id: geom_contact 439s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 439s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_model_site.symop"][__pi2]!='1_555': 439s continue 439s 439s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 439s 439s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 439s 439s label = ciffile["_model_site.label"][__pi2] 439s 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range3: 439s 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]) 439s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s tran = list( StarList([i,j,k])) 439s bxyz = drel_runtime.drel_add(axyz,tran) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 439s 439s if dradc: 439s continue 439s 439s 439s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 439s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: geom_angle 439s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d1 = numpy.linalg.norm( v1) 439s 439s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s __loop_range3 = [a for a in __loop_range3 if a > j] 439s for k in __loop_range3: 439s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 439s continue 439s 439s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d2 = numpy.linalg.norm( v2) 439s 439s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 439s continue 439s 439s 439s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 439s 439s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 439s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 439s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: _model_site.radius_contact 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _atom_site_aniso.type_symbol 439s Target id: _model_site.radius_bond 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _diffrn_reflns.limit_min 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _cell.reciprocal_length_b 439s Target id: _geom_hbond.distance_dh 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.a_meas 439s Target id: _refln.f_squared_meas_su 439s Target id: _refln.sin_theta_over_lambda 439s Found explicit loop category alias: r for refln 439s Target id: _cell_measurement_refln.hkl 439s Found explicit loop category alias: c for cell_measurement_refln 439s Target id: _space_group_symop.id 439s Target id: _atom_sites_cartn_transform.mat_33 439s Target id: _geom_angle.value 439s Found explicit loop category alias: a for geom_angle 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _model_site.type_symbol 439s Target id: atom_type 439s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 439s typelist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 439s if type not in typelist: 439s typelist = drel_runtime.aug_append(typelist,type) 439s 439s 439s 439s for type in copy(typelist): 439s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 439s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 439s 439s 439s 439s Target id: _refln.f_complex 439s Found explicit loop category alias: r for refln 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type_scat 439s Target id: _geom_bond.distance 439s Found explicit loop category alias: b for geom_bond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.b_calc 439s Target id: _geom_contact.distance 439s Found explicit loop category alias: c for geom_contact 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.mat_23 439s Target id: _space_group_symop.rt 439s Target id: _geom_hbond.distance_da 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _exptl_crystal_face.hkl 439s Found explicit loop category alias: f for exptl_crystal_face 439s Target id: _refln.a_calc 439s Target id: _refine_ls.f_calc_precision 439s Target id: _cell.vector_b 439s Target id: _refln.f_meas 439s Target id: _atom_sites_cartn_transform.mat_21 439s Target id: _atom_site.type_symbol 439s Target id: _cell.reciprocal_vector_c 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_32 439s Target id: _refln.hkl 439s Found explicit loop category alias: r for refln 439s Target id: _diffrn_refln.hkl 439s Found explicit loop category alias: a for diffrn_refln 439s Target id: _display_colour.rgb 439s Found explicit loop category alias: c for display_colour 439s Target id: _atom_type_scat.dispersion_real 439s Found explicit loop category alias: q for atom_type_scat 439s 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 }"] 439s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 439s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 439s 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 }'] 439s 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 }'] 439s 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 }"] 439s 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 }"] 439s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 439s def SymLat (s,ciffile): 439s if s[0]==' ': 439s v = StarList([5,5,5]) 439s 439s else: 439s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 439s 439s SymLat = numpy.subtract(v,5) 439s 439s 439s return SymLat 439s 439s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 439s def Closest (v,w,ciffile): 439s d = numpy.subtract(v,w) 439s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 439s 439s Closest = list( [drel_runtime.drel_add(v,t),t]) 439s 439s 439s return Closest 439s 439s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 439s def AtomType (s,ciffile): 439s m = len( s) 439s n = 1 439s 439s if m>1 and s[1] not in '0123456789': 439s n = 2 439s 439s 439s if m>2 and s[2] in '+-': 439s n = 3 439s 439s 439s if m>3 and s[3] in '+-': 439s n = 4 439s 439s 439s AtomType = s[0:n] 439s 439s 439s return AtomType 439s 439s Set sub_subject to space_group_symop 439s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 439s def SymEquiv (c,x,ciffile): 439s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 439s 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)) 439s 439s 439s return SymEquiv 439s 439s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 439s def SeitzFromJones (j,ciffile): 439s joneschrs = "123456xyz/,+- " 439s 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') 439s 439s axis = 0 439s 439s sign = 1 439s 439s inum = 0 439s 439s for i in range(0,numpy.subtract(len( j),1)+1,1): 439s c = j[i] 439s if c not in joneschrs: 439s print( 'illegal char in symmetry xyz') 439s 439s 439s if c==' ': 439s continue 439s 439s 439s if c==',': 439s axis = drel_runtime.aug_add(axis,1) 439s inum = 0 439s 439s sign = 1 439s 439s 439s elif c=='+': 439s sign = drel_runtime.drel_dot(+1,1) 439s 439s elif c=='-': 439s sign = drel_runtime.drel_dot(-1,1) 439s 439s elif c=='x': 439s s[axis,0] = sign 439s 439s elif c=='y': 439s s[axis,1] = sign 439s 439s elif c=='z': 439s s[axis,2] = sign 439s 439s else: 439s if inum==0: 439s m = int( c) 439s 439s if inum==1 and c!='/': 439s print( 'illegal num in symmetry xyz') 439s 439s 439s if inum==2: 439s n = int( c) 439s if n==5: 439s print( 'illegal translation in symmetry xyz') 439s 439s 439s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 439s 439s sign = 1 439s 439s 439s 439s inum = drel_runtime.aug_add(inum,1) 439s 439s 439s 439s 439s 439s SeitzFromJones = s 439s 439s 439s return SeitzFromJones 439s 439s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 439s def Symop (n,t,ciffile): 439s d = drel_runtime.drel_add(t,5) 439s 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])) 439s 439s 439s return Symop 439s 439s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 439s def SymKey (s,ciffile): 439s if s=='.': 439s n = 1 439s 439s else: 439s n = int( s[0]) 439s 439s SymKey = n 439s 439s 439s return SymKey 439s 439s All recursive calls will set allow_defaults to False 439s Recursion watch: call stack: ['_refln.F_calc'] 439s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 439s Executing function for _refln.f_calc: 439s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 439s Aliases for _refln.f_complex: [] 439s Executing function for _refln.f_complex: 439s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 439s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 439s Executing function for _refln.hkl: 439s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 439s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 439s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 439s Function passed variables 0 0 3 439s Can't import numerical python, this method may not work 439s Function passed variables 0 1 1 439s Can't import numerical python, this method may not work 439s Function passed variables 1 1 1 439s Can't import numerical python, this method may not work 439s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.index_h', '_refln.f_meas', '_refln.index_l'] 439s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 439s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 439s 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']} 439s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 439s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 439s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 439s Executing function for _refln.form_factor_table: 439s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 439s 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'])] 439s Executing function for _refln.sin_theta_over_lambda: 439s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 439s Function passed variables [0, 0, 3] 439s Can't import numerical python, this method may not work 439s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 439s Aliases for _cell.reciprocal_metric_tensor: [] 439s Executing function for _cell.reciprocal_metric_tensor: 439s Can't import numerical python, this method may not work 439s ____________________ DicStructureTestCase.testIntegerFilter ____________________ 439s 439s self = 439s itemname = '_diffrn_detector_monolithic.id' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_diffrn_detector_monolithic.id' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_diffrn_detector_monolithic.id' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_diffrn_detector_monolithic.id' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_diffrn_detector.number_of_elements' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_diffrn_detector.number_of_elements' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_diffrn_detector.number_of_elements' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_diffrn_detector.number_of_elements' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s 439s def testIntegerFilter(self): 439s """Test construction of a block that is filtered from another category""" 439s start_data = self.pullbacksetup() 439s > q = start_data['_diffrn_detector_monolithic.id'] 439s 439s TestPyCIFRW.py:1970: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 439s cat_result = self.construct_category(the_category,cifdata,store_value=True) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 439s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s :36: in pyfunc 439s ??? 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s __w0 = 'adscq210-sn457' 439s 439s > ??? 439s E NameError: name 'drel_runtime' is not defined 439s 439s :27: NameError 439s ----------------------------- Captured stdout call ----------------------------- 439s CIF_CORE3.0.06 is a DDLm dictionary 439s Import mode All applied to following frames 439s ['_atom_type_scat.dispersion_real_cu', '_diffrn_refln.angle_theta', '_atom_type_scat.cromer_mann_c', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_matrix.ub_21', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.33', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_reflns.limit_h_max', '_exptl_crystal_face.index_k', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13_su', '_exptl_crystal_face.diffr_kappa', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.22', '_cell.angle_alpha', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_33', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_23_su', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_12_su', '_geom_torsion.atom_site_label_1', '_atom_type.atomic_number', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_matrix.ub_31', '_diffrn_refln.counts_bg_1', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.label', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_22_su', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_23', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_y_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_diffrn_orient_refln.angle_omega', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_phi', '_geom_torsion.atom_site_label_3', '_diffrn_reflns.limit_l_max', '_diffrn_refln.index_l', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_5', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha_su', '_diffrn_reflns.limit_k_min', '_diffrn_standard_refln.index_l', '_space_group.name_schoenflies', '_diffrn_refln.counts_net', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_a', '_cell.length_c_su', '_atom_site.cartn_x_su', '_cell.length_b', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_cell.length_a', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_refln.index_k', '_diffrn_orient_refln.index_h', '_atom_site.fract_x_su', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_31', '_atom_sites_fract_transform.mat_12', '_atom_type.radius_bond', '_atom_site.cartn_y', '_diffrn_orient_matrix.ub_33', '_atom_site.cartn_y_su', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_3', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site.fract_z', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_reflns.limit_l_min', '_atom_site.label_component_6', '_reflns.limit_k_min', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_psi', '_display_colour.green', '_diffrn_refln.angle_phi', '_atom_sites_fract_transform.vec_3', '_diffrn_orient_matrix.ub_22', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_11', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.11', '_display_colour.red', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_refln.index_h', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.21', '_reflns.limit_l_max', '_atom_site.label_component_4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_cell.angle_beta_su', '_cell.angle_beta', '_diffrn_refln.counts_total', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_22_su', '_diffrn_standard_refln.index_k', '_diffrn_source.target', '_atom_site_aniso.u_11', '_atom_site.label_component_3', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell_measurement_refln.index_l', '_atom_type.electron_count', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_model_site.symop', '_atom_site_aniso.b_13', '_atom_site.fract_y', '_atom_site_aniso.u_23', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_1', '_cell.length_c', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.vec_3', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_diffrn_orient_refln.index_l', '_atom_site.label_component_0', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.mat_21', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_32', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.31', '_refln.index_l', '_display_colour.hue'] 439s COM_VAL1.4.05 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 439s TEMPL_ATTR1.4.08 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 439s Loopable cats:['citation', 'atom_type_scat', 'geom_hbond', 'diffrn_standard_refln', 'diffrn_reflns_class', 'reflns_shell', 'audit_author', 'audit_contact_author', 'journal_index', 'display_colour', 'publ_author', 'atom_site', 'cell_measurement_refln', 'publ_manuscript_incl_extra', 'refln', 'model_site', 'chemical_conn_atom', 'citation_author', 'geom_torsion', 'reflns_scale', 'space_group_symop', 'geom_bond', 'geom_contact', 'reflns_class', 'geom_angle', 'exptl_crystal_face', 'refine_ls_class', 'publ_body', 'diffrn_attenuator', 'space_group_wyckoff', 'atom_site_aniso', 'space_group_generator', 'diffrn_orient_refln', 'chemical_conn_bond', 'publ_contact_author', 'atom_type', 'audit_link', 'diffrn_radiation_wavelength', 'diffrn_scale_group', 'diffrn_refln', 'citation_editor', 'valence_ref', 'valence_param'] 439s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 439s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('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', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real']} 439s Keys for categories{'citation': [['_citation.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], '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']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_symop': [['_space_group_symop.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], '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']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_link': [['_audit_link.block_code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']]} 439s Doing full dictionary initialisation 439s Target id: _geom_hbond.distance_ha 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_type.key 439s Target id: _space_group_symop.t 439s Target id: _space_group.multiplicity 439s Target id: _atom_sites_cartn_transform.mat_13 439s Target id: _exptl_crystal.f_000 439s Target id: _cell.reciprocal_angle_gamma 439s Found explicit loop category alias: c for cell 439s Target id: _refln.intensity_calc 439s Target id: _exptl_crystal.colour 439s Target id: _cell.reciprocal_length_c 439s Target id: _space_group_symop.r 439s Target id: _refine_ls.r_factor_all 439s Target id: _model_site.cartn_xyz 439s Found explicit loop category alias: m for model_site 439s Target id: _atom_type_scat.dispersion 439s Found explicit loop category alias: s for atom_type_scat 439s Target id: _atom_site.fract_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.convert_uij_to_betaij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_22 439s Target id: _atom_sites_cartn_transform.mat_11 439s Target id: _cell.reciprocal_length_a 439s Target id: _cell.reciprocal_metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _atom_site.cartn_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.vector_c 439s Target id: _atom_sites_fract_transform.vector 439s Found explicit loop category alias: t for atom_sites_fract_transform 439s Target id: _refln.f_meas_su 439s Target id: _model_site.fract_xyz 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _cell.vector_a 439s Target id: _diffrn_orient_refln.hkl 439s Found explicit loop category alias: a for diffrn_orient_refln 439s Target id: _diffrn_reflns.limit_max 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _atom_site.site_symmetry_multiplicity 439s Found explicit loop category alias: a for atom_site 439s Target id: _refln.f_calc 439s Target id: _atom_type_scat.hi_ang_fox_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _refine_diff.density_min 439s Target id: _atom_site_aniso.matrix_u 439s Found explicit loop category alias: a for atom_site_aniso 439s Target id: _cell.atomic_mass 439s Target id: _cell.reciprocal_orthogonal_matrix 439s Target id: _atom_type_scat.cromer_mann_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _reflns.limit_min 439s Found explicit loop category alias: t for reflns 439s Target id: _diffrn_orient_matrix.ubij 439s Found explicit loop category alias: o for diffrn_orient_matrix 439s Target id: _cell.orthogonal_matrix 439s Found explicit loop category alias: c for cell 439s Target id: _exptl_crystal.density_diffrn 439s Target id: _atom_type_scat.dispersion_imag 439s Found explicit loop category alias: q for atom_type_scat 439s Target id: _space_group.crystal_system 439s Target id: _diffrn_reflns_transf_matrix.tij 439s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 439s Target id: _reflns_shell.d_res_limits 439s Found explicit loop category alias: s for reflns_shell 439s Target id: _atom_sites_fract_transform.matrix 439s Found explicit loop category alias: a for atom_sites_fract_transform 439s Target id: _cell.convert_uiso_to_uij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.vector 439s Target id: _cell.metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_meas 439s Target id: _refine_diff.density_max 439s Target id: _atom_sites_cartn_transform.mat_12 439s Target id: _refln.b_meas 439s Target id: model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 439s atomlist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 439s 439s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 439s 439s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 439s 439s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 439s 439s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 439s 439s 439s molelist = list() 439s dmin = ciffile['_geom.bond_distance_min'] 439s m = 0 439s n = 0 439s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 439s if m1!=0: 439s continue 439s 439s m = drel_runtime.aug_add(m,1) 439s 439s n = drel_runtime.aug_add(n,1) 439s 439s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 439s 439s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 439s 439s while True: 439s connect = "no" 439s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 439s if m2!=m: 439s continue 439s 439s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 439s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range2: 439s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 439s bxyz,tran = Closest( axyz,a2,ciffile) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 439s 439s if d>dmin and d", 'SyntaxError()') 439s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 439s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 439s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 439s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 439s tok = call_errorfunc(self.errorfunc, errtoken, self) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 439s r = errorfunc(token) 439s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 439s raise SyntaxError 439s None 439s Target id: _reflns.limit_max 439s Found explicit loop category alias: t for reflns 439s Target id: _atom_site.tensor_beta 439s Found explicit loop category alias: a for atom_site 439s Target id: _space_group_symop.seitz_matrix 439s Target id: _refln.phase_calc 439s Target id: _geom_hbond.angle_dha 439s Found explicit loop category alias: a for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.matrix 439s Target id: _cell.reciprocal_angle_beta 439s Found explicit loop category alias: c for cell 439s Target id: _cell.reciprocal_angle_alpha 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_calc 439s Target id: _atom_type.number_in_cell 439s Found explicit loop category alias: t for atom_type 439s Target id: _refine_diff.density_rms 439s Target id: geom_bond 439s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 439s 439s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s Target id: _refln.d_spacing 439s Target id: geom_contact 439s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 439s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_model_site.symop"][__pi2]!='1_555': 439s continue 439s 439s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 439s 439s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 439s 439s label = ciffile["_model_site.label"][__pi2] 439s 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range3: 439s 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]) 439s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s tran = list( StarList([i,j,k])) 439s bxyz = drel_runtime.drel_add(axyz,tran) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 439s 439s if dradc: 439s continue 439s 439s 439s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 439s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: geom_angle 439s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d1 = numpy.linalg.norm( v1) 439s 439s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s __loop_range3 = [a for a in __loop_range3 if a > j] 439s for k in __loop_range3: 439s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 439s continue 439s 439s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d2 = numpy.linalg.norm( v2) 439s 439s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 439s continue 439s 439s 439s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 439s 439s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 439s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 439s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: _model_site.radius_contact 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _atom_site_aniso.type_symbol 439s Target id: _model_site.radius_bond 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _diffrn_reflns.limit_min 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _cell.reciprocal_length_b 439s Target id: _geom_hbond.distance_dh 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.a_meas 439s Target id: _refln.f_squared_meas_su 439s Target id: _refln.sin_theta_over_lambda 439s Found explicit loop category alias: r for refln 439s Target id: _cell_measurement_refln.hkl 439s Found explicit loop category alias: c for cell_measurement_refln 439s Target id: _space_group_symop.id 439s Target id: _atom_sites_cartn_transform.mat_33 439s Target id: _geom_angle.value 439s Found explicit loop category alias: a for geom_angle 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _model_site.type_symbol 439s Target id: atom_type 439s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 439s typelist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 439s if type not in typelist: 439s typelist = drel_runtime.aug_append(typelist,type) 439s 439s 439s 439s for type in copy(typelist): 439s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 439s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 439s 439s 439s 439s Target id: _refln.f_complex 439s Found explicit loop category alias: r for refln 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type_scat 439s Target id: _geom_bond.distance 439s Found explicit loop category alias: b for geom_bond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.b_calc 439s Target id: _geom_contact.distance 439s Found explicit loop category alias: c for geom_contact 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.mat_23 439s Target id: _space_group_symop.rt 439s Target id: _geom_hbond.distance_da 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _exptl_crystal_face.hkl 439s Found explicit loop category alias: f for exptl_crystal_face 439s Target id: _refln.a_calc 439s Target id: _refine_ls.f_calc_precision 439s Target id: _cell.vector_b 439s Target id: _refln.f_meas 439s Target id: _atom_sites_cartn_transform.mat_21 439s Target id: _atom_site.type_symbol 439s Target id: _cell.reciprocal_vector_c 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_32 439s Target id: _refln.hkl 439s Found explicit loop category alias: r for refln 439s Target id: _diffrn_refln.hkl 439s Found explicit loop category alias: a for diffrn_refln 439s Target id: _display_colour.rgb 439s Found explicit loop category alias: c for display_colour 439s Target id: _atom_type_scat.dispersion_real 439s Found explicit loop category alias: q for atom_type_scat 439s 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 }"] 439s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 439s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 439s 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 }'] 439s 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 }'] 439s 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 }"] 439s 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 }"] 439s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 439s def SymLat (s,ciffile): 439s if s[0]==' ': 439s v = StarList([5,5,5]) 439s 439s else: 439s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 439s 439s SymLat = numpy.subtract(v,5) 439s 439s 439s return SymLat 439s 439s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 439s def Closest (v,w,ciffile): 439s d = numpy.subtract(v,w) 439s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 439s 439s Closest = list( [drel_runtime.drel_add(v,t),t]) 439s 439s 439s return Closest 439s 439s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 439s def AtomType (s,ciffile): 439s m = len( s) 439s n = 1 439s 439s if m>1 and s[1] not in '0123456789': 439s n = 2 439s 439s 439s if m>2 and s[2] in '+-': 439s n = 3 439s 439s 439s if m>3 and s[3] in '+-': 439s n = 4 439s 439s 439s AtomType = s[0:n] 439s 439s 439s return AtomType 439s 439s Set sub_subject to space_group_symop 439s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 439s def SymEquiv (c,x,ciffile): 439s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 439s 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)) 439s 439s 439s return SymEquiv 439s 439s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 439s def SeitzFromJones (j,ciffile): 439s joneschrs = "123456xyz/,+- " 439s 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') 439s 439s axis = 0 439s 439s sign = 1 439s 439s inum = 0 439s 439s for i in range(0,numpy.subtract(len( j),1)+1,1): 439s c = j[i] 439s if c not in joneschrs: 439s print( 'illegal char in symmetry xyz') 439s 439s 439s if c==' ': 439s continue 439s 439s 439s if c==',': 439s axis = drel_runtime.aug_add(axis,1) 439s inum = 0 439s 439s sign = 1 439s 439s 439s elif c=='+': 439s sign = drel_runtime.drel_dot(+1,1) 439s 439s elif c=='-': 439s sign = drel_runtime.drel_dot(-1,1) 439s 439s elif c=='x': 439s s[axis,0] = sign 439s 439s elif c=='y': 439s s[axis,1] = sign 439s 439s elif c=='z': 439s s[axis,2] = sign 439s 439s else: 439s if inum==0: 439s m = int( c) 439s 439s if inum==1 and c!='/': 439s print( 'illegal num in symmetry xyz') 439s 439s 439s if inum==2: 439s n = int( c) 439s if n==5: 439s print( 'illegal translation in symmetry xyz') 439s 439s 439s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 439s 439s sign = 1 439s 439s 439s 439s inum = drel_runtime.aug_add(inum,1) 439s 439s 439s 439s 439s 439s SeitzFromJones = s 439s 439s 439s return SeitzFromJones 439s 439s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 439s def Symop (n,t,ciffile): 439s d = drel_runtime.drel_add(t,5) 439s 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])) 439s 439s 439s return Symop 439s 439s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 439s def SymKey (s,ciffile): 439s if s=='.': 439s n = 1 439s 439s else: 439s n = int( s[0]) 439s 439s SymKey = n 439s 439s 439s return SymKey 439s 439s demo_dic0.1.1 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:['diffrn_detector_monolithic_element', 'diffrn_scan_simple_frames', 'goniometer_axis', 'diffrn_scan', 'simple_data_axis', 'diffrn_detector_element', 'array_data', 'diffrn_detector', 'diffrn_detector_monolithic', 'array_intensities', 'diffrn_scan_frame', 'simple_array_axis', 'full_frame', 'array_element_size', 'scan_array_data', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_simple', 'detector_axis', 'diffrn_detector_axis', 'array_structure_list_axis', 'diffrn_scan_axis', 'array_structure_list', 'diffrn_radiation_wavelength', 'axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_radiation'] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_array_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], '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']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']]} 439s Doing full dictionary initialisation 439s Target id: _diffrn_scan.number_of_detectors 439s Target id: _full_frame.id 439s Target id: _axis.key 439s Target id: _diffrn_detector_monolithic_element.key 439s Target id: diffrn_scan_simple_frames 439s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 439s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_scan_array_data.scan_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 439s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 439s __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)]]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 439s __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))])]}) 439s 439s 439s 439s 439s Target id: simple_data_axis 439s Set sub_subject to diffrn_scan 439s Set sub_subject to full_frame 439s Set sub_subject to diffrn_scan_simple 439s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 439s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_scan_array_data.scan_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 439s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 439s 439s frame_key = StarList([scan_id,one_frame_id]) 439s 439s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 439s 439s maxprec = 0 439s 439s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.array_section_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list.array_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 439s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 439s precedence = ciffile["_array_structure_list.precedence"][__pi2] 439s 439s maxprec = max( StarList([maxprec,precedence])) 439s 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for __pi3 in __loop_range3: 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 439s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 439s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 439s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 439s 439s 439s 439s 439s 439s 439s 439s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 439s __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')]}) 439s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 439s 439s 439s 439s 439s Target id: array_data 439s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 439s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 439s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 439s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 439s 439s 439s 439s 439s Target id: _axis.vector[1] 439s Target id: _diffrn_detector.number_of_elements 439s Found explicit loop category alias: dd for diffrn_detector 439s Target id: _diffrn_scan_axis.key 439s Target id: _full_frame.scan_id 439s Target id: _array_structure_list_axis.id 439s Target id: _axis.vector_convention2 439s Target id: diffrn_scan_frame 439s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 439s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 439s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 439s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 439s 439s 439s 439s Target id: simple_array_axis 439s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 439s seen_sets = list() 439s seen_axes = list() 439s coupled_sets = list() 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 439s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 439s 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 439s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 439s 439s else: 439s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 439s 439s 439s 439s coupled_axes = list() 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 439s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 439s 439s 439s __pyallitems = {'_axis.offset[1]', '_axis.offset', '_axis.system', '_axis.type', '_axis.key', '_axis.rotation_axis', '_axis.offset[3]', '_axis.equipment', '_axis.vector_convention2', '_axis.vector[3]', '_axis.depends_on', '_axis.offset_convention2', '_axis.vector', '_axis.equipment_component', '_axis.vector[1]', '_axis.offset[2]', '_axis.rotation', '_axis.vector[2]', '_axis.id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_axis.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 439s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 439s 439s 439s 439s 439s Target id: scan_array_data 439s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 439s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 439s 439s 439s 439s Target id: _diffrn_detector_element.key 439s Target id: _array_structure_list.id 439s Target id: _diffrn_data_frame.detector_element_key 439s Target id: _diffrn_scan.number_of_scanned_axes 439s Found explicit loop category alias: ds for diffrn_scan 439s Target id: _axis.offset 439s Target id: _diffrn_scan_frame.key 439s Target id: _full_frame.frame_id 439s Target id: _axis.vector[3] 439s Target id: _axis.vector 439s Target id: _diffrn_data_frame.key 439s Found explicit loop category alias: ddf for diffrn_data_frame 439s Target id: _diffrn_scan.frame_id_start 439s Found explicit loop category alias: ds for diffrn_scan 439s Target id: _axis.vector[2] 439s Target id: _simple_array_axis.vector_convention2 439s Found explicit loop category alias: saa for simple_array_axis 439s Target id: _simple_array_axis.offset_convention2 439s Found explicit loop category alias: saa for simple_array_axis 439s Target id: _diffrn_scan_simple_frames.id 439s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 439s Target id: _axis.offset_convention2 439s Target id: _diffrn_scan_simple.axis_id 439s Found explicit loop category alias: dss for diffrn_scan_simple 439s Target id: _scan_array_data.array_data 439s Found explicit loop category alias: sad for scan_array_data 439s Set sub_subject to diffrn_scan 439s Set sub_subject to diffrn_scan_frame 439s Set sub_subject to full_frame 439s Set sub_subject to array_data 439s All recursive calls will set allow_defaults to False 439s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 439s Aliases for _diffrn_detector_monolithic.id: [] 439s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 439s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 439s Aliases for _diffrn_detector.number_of_elements: [] 439s Executing function for _diffrn_detector.number_of_elements: 439s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 439s Function passed variables 'adscq210-sn457' 439s Can't import numerical python, this method may not work 439s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'} 439s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 439s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 439s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 439s ____________________ DicStructureTestCase.testMultiPullback ____________________ 439s 439s self = 439s itemname = '_full_frame.id' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_full_frame.id' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_full_frame.id' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_full_frame.id' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _full_frame.id not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_diffrn_detector_monolithic_element.key' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_diffrn_detector_monolithic_element.key' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_diffrn_detector_monolithic_element.key' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_diffrn_detector_monolithic_element.key' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _diffrn_detector_monolithic_element.key not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_diffrn_detector_monolithic.id' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_diffrn_detector_monolithic.id' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_diffrn_detector_monolithic.id' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_diffrn_detector_monolithic.id' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_diffrn_detector.number_of_elements' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_diffrn_detector.number_of_elements' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_diffrn_detector.number_of_elements' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_diffrn_detector.number_of_elements' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s 439s def testMultiPullback(self): 439s """Test that pullbacks with multiple matches work properly""" 439s start_data = self.pullbacksetup() 439s > q = start_data['_full_frame.id'] 439s 439s TestPyCIFRW.py:1961: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 439s cat_result = self.construct_category(the_category,cifdata,store_value=True) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 439s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 439s cat_result = self.construct_category(the_category,cifdata,store_value=True) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 439s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 439s cat_result = self.construct_category(the_category,cifdata,store_value=True) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 439s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s :36: in pyfunc 439s ??? 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s __w0 = 'adscq210-sn457' 439s 439s > ??? 439s E NameError: name 'drel_runtime' is not defined 439s 439s :27: NameError 439s ----------------------------- Captured stdout call ----------------------------- 439s CIF_CORE3.0.06 is a DDLm dictionary 439s Import mode All applied to following frames 439s ['_atom_type_scat.dispersion_real_cu', '_diffrn_refln.angle_theta', '_atom_type_scat.cromer_mann_c', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_matrix.ub_21', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.33', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_reflns.limit_h_max', '_exptl_crystal_face.index_k', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13_su', '_exptl_crystal_face.diffr_kappa', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.22', '_cell.angle_alpha', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_33', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_23_su', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_12_su', '_geom_torsion.atom_site_label_1', '_atom_type.atomic_number', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_matrix.ub_31', '_diffrn_refln.counts_bg_1', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.label', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_22_su', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_23', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_y_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_diffrn_orient_refln.angle_omega', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_phi', '_geom_torsion.atom_site_label_3', '_diffrn_reflns.limit_l_max', '_diffrn_refln.index_l', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_5', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha_su', '_diffrn_reflns.limit_k_min', '_diffrn_standard_refln.index_l', '_space_group.name_schoenflies', '_diffrn_refln.counts_net', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_a', '_cell.length_c_su', '_atom_site.cartn_x_su', '_cell.length_b', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_cell.length_a', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_refln.index_k', '_diffrn_orient_refln.index_h', '_atom_site.fract_x_su', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_31', '_atom_sites_fract_transform.mat_12', '_atom_type.radius_bond', '_atom_site.cartn_y', '_diffrn_orient_matrix.ub_33', '_atom_site.cartn_y_su', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_3', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site.fract_z', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_reflns.limit_l_min', '_atom_site.label_component_6', '_reflns.limit_k_min', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_psi', '_display_colour.green', '_diffrn_refln.angle_phi', '_atom_sites_fract_transform.vec_3', '_diffrn_orient_matrix.ub_22', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_11', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.11', '_display_colour.red', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_refln.index_h', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.21', '_reflns.limit_l_max', '_atom_site.label_component_4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_cell.angle_beta_su', '_cell.angle_beta', '_diffrn_refln.counts_total', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_22_su', '_diffrn_standard_refln.index_k', '_diffrn_source.target', '_atom_site_aniso.u_11', '_atom_site.label_component_3', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell_measurement_refln.index_l', '_atom_type.electron_count', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_model_site.symop', '_atom_site_aniso.b_13', '_atom_site.fract_y', '_atom_site_aniso.u_23', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_1', '_cell.length_c', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.vec_3', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_diffrn_orient_refln.index_l', '_atom_site.label_component_0', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.mat_21', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_32', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.31', '_refln.index_l', '_display_colour.hue'] 439s COM_VAL1.4.05 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 439s TEMPL_ATTR1.4.08 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 439s Loopable cats:['citation', 'atom_type_scat', 'geom_hbond', 'diffrn_standard_refln', 'diffrn_reflns_class', 'reflns_shell', 'audit_author', 'audit_contact_author', 'journal_index', 'display_colour', 'publ_author', 'atom_site', 'cell_measurement_refln', 'publ_manuscript_incl_extra', 'refln', 'model_site', 'chemical_conn_atom', 'citation_author', 'geom_torsion', 'reflns_scale', 'space_group_symop', 'geom_bond', 'geom_contact', 'reflns_class', 'geom_angle', 'exptl_crystal_face', 'refine_ls_class', 'publ_body', 'diffrn_attenuator', 'space_group_wyckoff', 'atom_site_aniso', 'space_group_generator', 'diffrn_orient_refln', 'chemical_conn_bond', 'publ_contact_author', 'atom_type', 'audit_link', 'diffrn_radiation_wavelength', 'diffrn_scale_group', 'diffrn_refln', 'citation_editor', 'valence_ref', 'valence_param'] 439s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 439s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('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', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real']} 439s Keys for categories{'citation': [['_citation.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], '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']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_symop': [['_space_group_symop.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], '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']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_link': [['_audit_link.block_code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']]} 439s Doing full dictionary initialisation 439s Target id: _geom_hbond.distance_ha 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_type.key 439s Target id: _space_group_symop.t 439s Target id: _space_group.multiplicity 439s Target id: _atom_sites_cartn_transform.mat_13 439s Target id: _exptl_crystal.f_000 439s Target id: _cell.reciprocal_angle_gamma 439s Found explicit loop category alias: c for cell 439s Target id: _refln.intensity_calc 439s Target id: _exptl_crystal.colour 439s Target id: _cell.reciprocal_length_c 439s Target id: _space_group_symop.r 439s Target id: _refine_ls.r_factor_all 439s Target id: _model_site.cartn_xyz 439s Found explicit loop category alias: m for model_site 439s Target id: _atom_type_scat.dispersion 439s Found explicit loop category alias: s for atom_type_scat 439s Target id: _atom_site.fract_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.convert_uij_to_betaij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_22 439s Target id: _atom_sites_cartn_transform.mat_11 439s Target id: _cell.reciprocal_length_a 439s Target id: _cell.reciprocal_metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _atom_site.cartn_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.vector_c 439s Target id: _atom_sites_fract_transform.vector 439s Found explicit loop category alias: t for atom_sites_fract_transform 439s Target id: _refln.f_meas_su 439s Target id: _model_site.fract_xyz 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _cell.vector_a 439s Target id: _diffrn_orient_refln.hkl 439s Found explicit loop category alias: a for diffrn_orient_refln 439s Target id: _diffrn_reflns.limit_max 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _atom_site.site_symmetry_multiplicity 439s Found explicit loop category alias: a for atom_site 439s Target id: _refln.f_calc 439s Target id: _atom_type_scat.hi_ang_fox_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _refine_diff.density_min 439s Target id: _atom_site_aniso.matrix_u 439s Found explicit loop category alias: a for atom_site_aniso 439s Target id: _cell.atomic_mass 439s Target id: _cell.reciprocal_orthogonal_matrix 439s Target id: _atom_type_scat.cromer_mann_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _reflns.limit_min 439s Found explicit loop category alias: t for reflns 439s Target id: _diffrn_orient_matrix.ubij 439s Found explicit loop category alias: o for diffrn_orient_matrix 439s Target id: _cell.orthogonal_matrix 439s Found explicit loop category alias: c for cell 439s Target id: _exptl_crystal.density_diffrn 439s Target id: _atom_type_scat.dispersion_imag 439s Found explicit loop category alias: q for atom_type_scat 439s Target id: _space_group.crystal_system 439s Target id: _diffrn_reflns_transf_matrix.tij 439s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 439s Target id: _reflns_shell.d_res_limits 439s Found explicit loop category alias: s for reflns_shell 439s Target id: _atom_sites_fract_transform.matrix 439s Found explicit loop category alias: a for atom_sites_fract_transform 439s Target id: _cell.convert_uiso_to_uij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.vector 439s Target id: _cell.metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_meas 439s Target id: _refine_diff.density_max 439s Target id: _atom_sites_cartn_transform.mat_12 439s Target id: _refln.b_meas 439s Target id: model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 439s atomlist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 439s 439s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 439s 439s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 439s 439s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 439s 439s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 439s 439s 439s molelist = list() 439s dmin = ciffile['_geom.bond_distance_min'] 439s m = 0 439s n = 0 439s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 439s if m1!=0: 439s continue 439s 439s m = drel_runtime.aug_add(m,1) 439s 439s n = drel_runtime.aug_add(n,1) 439s 439s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 439s 439s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 439s 439s while True: 439s connect = "no" 439s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 439s if m2!=m: 439s continue 439s 439s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 439s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range2: 439s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 439s bxyz,tran = Closest( axyz,a2,ciffile) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 439s 439s if d>dmin and d", 'SyntaxError()') 439s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 439s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 439s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 439s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 439s tok = call_errorfunc(self.errorfunc, errtoken, self) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 439s r = errorfunc(token) 439s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 439s raise SyntaxError 439s None 439s Target id: _reflns.limit_max 439s Found explicit loop category alias: t for reflns 439s Target id: _atom_site.tensor_beta 439s Found explicit loop category alias: a for atom_site 439s Target id: _space_group_symop.seitz_matrix 439s Target id: _refln.phase_calc 439s Target id: _geom_hbond.angle_dha 439s Found explicit loop category alias: a for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.matrix 439s Target id: _cell.reciprocal_angle_beta 439s Found explicit loop category alias: c for cell 439s Target id: _cell.reciprocal_angle_alpha 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_calc 439s Target id: _atom_type.number_in_cell 439s Found explicit loop category alias: t for atom_type 439s Target id: _refine_diff.density_rms 439s Target id: geom_bond 439s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 439s 439s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s Target id: _refln.d_spacing 439s Target id: geom_contact 439s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 439s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_model_site.symop"][__pi2]!='1_555': 439s continue 439s 439s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 439s 439s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 439s 439s label = ciffile["_model_site.label"][__pi2] 439s 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range3: 439s 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]) 439s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s tran = list( StarList([i,j,k])) 439s bxyz = drel_runtime.drel_add(axyz,tran) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 439s 439s if dradc: 439s continue 439s 439s 439s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 439s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: geom_angle 439s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d1 = numpy.linalg.norm( v1) 439s 439s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s __loop_range3 = [a for a in __loop_range3 if a > j] 439s for k in __loop_range3: 439s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 439s continue 439s 439s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d2 = numpy.linalg.norm( v2) 439s 439s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 439s continue 439s 439s 439s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 439s 439s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 439s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 439s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: _model_site.radius_contact 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _atom_site_aniso.type_symbol 439s Target id: _model_site.radius_bond 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _diffrn_reflns.limit_min 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _cell.reciprocal_length_b 439s Target id: _geom_hbond.distance_dh 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.a_meas 439s Target id: _refln.f_squared_meas_su 439s Target id: _refln.sin_theta_over_lambda 439s Found explicit loop category alias: r for refln 439s Target id: _cell_measurement_refln.hkl 439s Found explicit loop category alias: c for cell_measurement_refln 439s Target id: _space_group_symop.id 439s Target id: _atom_sites_cartn_transform.mat_33 439s Target id: _geom_angle.value 439s Found explicit loop category alias: a for geom_angle 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _model_site.type_symbol 439s Target id: atom_type 439s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 439s typelist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 439s if type not in typelist: 439s typelist = drel_runtime.aug_append(typelist,type) 439s 439s 439s 439s for type in copy(typelist): 439s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 439s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 439s 439s 439s 439s Target id: _refln.f_complex 439s Found explicit loop category alias: r for refln 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type_scat 439s Target id: _geom_bond.distance 439s Found explicit loop category alias: b for geom_bond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.b_calc 439s Target id: _geom_contact.distance 439s Found explicit loop category alias: c for geom_contact 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.mat_23 439s Target id: _space_group_symop.rt 439s Target id: _geom_hbond.distance_da 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _exptl_crystal_face.hkl 439s Found explicit loop category alias: f for exptl_crystal_face 439s Target id: _refln.a_calc 439s Target id: _refine_ls.f_calc_precision 439s Target id: _cell.vector_b 439s Target id: _refln.f_meas 439s Target id: _atom_sites_cartn_transform.mat_21 439s Target id: _atom_site.type_symbol 439s Target id: _cell.reciprocal_vector_c 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_32 439s Target id: _refln.hkl 439s Found explicit loop category alias: r for refln 439s Target id: _diffrn_refln.hkl 439s Found explicit loop category alias: a for diffrn_refln 439s Target id: _display_colour.rgb 439s Found explicit loop category alias: c for display_colour 439s Target id: _atom_type_scat.dispersion_real 439s Found explicit loop category alias: q for atom_type_scat 439s 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 }"] 439s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 439s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 439s 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 }'] 439s 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 }'] 439s 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 }"] 439s 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 }"] 439s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 439s def SymLat (s,ciffile): 439s if s[0]==' ': 439s v = StarList([5,5,5]) 439s 439s else: 439s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 439s 439s SymLat = numpy.subtract(v,5) 439s 439s 439s return SymLat 439s 439s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 439s def Closest (v,w,ciffile): 439s d = numpy.subtract(v,w) 439s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 439s 439s Closest = list( [drel_runtime.drel_add(v,t),t]) 439s 439s 439s return Closest 439s 439s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 439s def AtomType (s,ciffile): 439s m = len( s) 439s n = 1 439s 439s if m>1 and s[1] not in '0123456789': 439s n = 2 439s 439s 439s if m>2 and s[2] in '+-': 439s n = 3 439s 439s 439s if m>3 and s[3] in '+-': 439s n = 4 439s 439s 439s AtomType = s[0:n] 439s 439s 439s return AtomType 439s 439s Set sub_subject to space_group_symop 439s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 439s def SymEquiv (c,x,ciffile): 439s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 439s 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)) 439s 439s 439s return SymEquiv 439s 439s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 439s def SeitzFromJones (j,ciffile): 439s joneschrs = "123456xyz/,+- " 439s 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') 439s 439s axis = 0 439s 439s sign = 1 439s 439s inum = 0 439s 439s for i in range(0,numpy.subtract(len( j),1)+1,1): 439s c = j[i] 439s if c not in joneschrs: 439s print( 'illegal char in symmetry xyz') 439s 439s 439s if c==' ': 439s continue 439s 439s 439s if c==',': 439s axis = drel_runtime.aug_add(axis,1) 439s inum = 0 439s 439s sign = 1 439s 439s 439s elif c=='+': 439s sign = drel_runtime.drel_dot(+1,1) 439s 439s elif c=='-': 439s sign = drel_runtime.drel_dot(-1,1) 439s 439s elif c=='x': 439s s[axis,0] = sign 439s 439s elif c=='y': 439s s[axis,1] = sign 439s 439s elif c=='z': 439s s[axis,2] = sign 439s 439s else: 439s if inum==0: 439s m = int( c) 439s 439s if inum==1 and c!='/': 439s print( 'illegal num in symmetry xyz') 439s 439s 439s if inum==2: 439s n = int( c) 439s if n==5: 439s print( 'illegal translation in symmetry xyz') 439s 439s 439s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 439s 439s sign = 1 439s 439s 439s 439s inum = drel_runtime.aug_add(inum,1) 439s 439s 439s 439s 439s 439s SeitzFromJones = s 439s 439s 439s return SeitzFromJones 439s 439s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 439s def Symop (n,t,ciffile): 439s d = drel_runtime.drel_add(t,5) 439s 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])) 439s 439s 439s return Symop 439s 439s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 439s def SymKey (s,ciffile): 439s if s=='.': 439s n = 1 439s 439s else: 439s n = int( s[0]) 439s 439s SymKey = n 439s 439s 439s return SymKey 439s 439s demo_dic0.1.1 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:['diffrn_detector_monolithic_element', 'diffrn_scan_simple_frames', 'goniometer_axis', 'diffrn_scan', 'simple_data_axis', 'diffrn_detector_element', 'array_data', 'diffrn_detector', 'diffrn_detector_monolithic', 'array_intensities', 'diffrn_scan_frame', 'simple_array_axis', 'full_frame', 'array_element_size', 'scan_array_data', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_simple', 'detector_axis', 'diffrn_detector_axis', 'array_structure_list_axis', 'diffrn_scan_axis', 'array_structure_list', 'diffrn_radiation_wavelength', 'axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_radiation'] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_array_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], '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']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']]} 439s Doing full dictionary initialisation 439s Target id: _diffrn_scan.number_of_detectors 439s Target id: _full_frame.id 439s Target id: _axis.key 439s Target id: _diffrn_detector_monolithic_element.key 439s Target id: diffrn_scan_simple_frames 439s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 439s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_scan_array_data.scan_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 439s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 439s __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)]]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 439s __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))])]}) 439s 439s 439s 439s 439s Target id: simple_data_axis 439s Set sub_subject to diffrn_scan 439s Set sub_subject to full_frame 439s Set sub_subject to diffrn_scan_simple 439s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 439s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_scan_array_data.scan_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 439s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 439s 439s frame_key = StarList([scan_id,one_frame_id]) 439s 439s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 439s 439s maxprec = 0 439s 439s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.array_section_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list.array_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 439s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 439s precedence = ciffile["_array_structure_list.precedence"][__pi2] 439s 439s maxprec = max( StarList([maxprec,precedence])) 439s 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for __pi3 in __loop_range3: 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 439s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 439s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 439s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 439s 439s 439s 439s 439s 439s 439s 439s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 439s __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')]}) 439s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 439s 439s 439s 439s 439s Target id: array_data 439s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 439s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 439s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 439s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 439s 439s 439s 439s 439s Target id: _axis.vector[1] 439s Target id: _diffrn_detector.number_of_elements 439s Found explicit loop category alias: dd for diffrn_detector 439s Target id: _diffrn_scan_axis.key 439s Target id: _full_frame.scan_id 439s Target id: _array_structure_list_axis.id 439s Target id: _axis.vector_convention2 439s Target id: diffrn_scan_frame 439s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 439s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 439s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 439s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 439s 439s 439s 439s Target id: simple_array_axis 439s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 439s seen_sets = list() 439s seen_axes = list() 439s coupled_sets = list() 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 439s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 439s 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 439s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 439s 439s else: 439s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 439s 439s 439s 439s coupled_axes = list() 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 439s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 439s 439s 439s __pyallitems = {'_axis.offset[1]', '_axis.offset', '_axis.system', '_axis.type', '_axis.key', '_axis.rotation_axis', '_axis.offset[3]', '_axis.equipment', '_axis.vector_convention2', '_axis.vector[3]', '_axis.depends_on', '_axis.offset_convention2', '_axis.vector', '_axis.equipment_component', '_axis.vector[1]', '_axis.offset[2]', '_axis.rotation', '_axis.vector[2]', '_axis.id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_axis.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 439s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 439s 439s 439s 439s 439s Target id: scan_array_data 439s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 439s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 439s 439s 439s 439s Target id: _diffrn_detector_element.key 439s Target id: _array_structure_list.id 439s Target id: _diffrn_data_frame.detector_element_key 439s Target id: _diffrn_scan.number_of_scanned_axes 439s Found explicit loop category alias: ds for diffrn_scan 439s Target id: _axis.offset 439s Target id: _diffrn_scan_frame.key 439s Target id: _full_frame.frame_id 439s Target id: _axis.vector[3] 439s Target id: _axis.vector 439s Target id: _diffrn_data_frame.key 439s Found explicit loop category alias: ddf for diffrn_data_frame 439s Target id: _diffrn_scan.frame_id_start 439s Found explicit loop category alias: ds for diffrn_scan 439s Target id: _axis.vector[2] 439s Target id: _simple_array_axis.vector_convention2 439s Found explicit loop category alias: saa for simple_array_axis 439s Target id: _simple_array_axis.offset_convention2 439s Found explicit loop category alias: saa for simple_array_axis 439s Target id: _diffrn_scan_simple_frames.id 439s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 439s Target id: _axis.offset_convention2 439s Target id: _diffrn_scan_simple.axis_id 439s Found explicit loop category alias: dss for diffrn_scan_simple 439s Target id: _scan_array_data.array_data 439s Found explicit loop category alias: sad for scan_array_data 439s Set sub_subject to diffrn_scan 439s Set sub_subject to diffrn_scan_frame 439s Set sub_subject to full_frame 439s Set sub_subject to array_data 439s All recursive calls will set allow_defaults to False 439s Recursion watch: call stack: ['_full_frame.id'] 439s Aliases for _full_frame.id: [] 439s **Now constructing category full_frame using DDLm attributes** 439s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 439s Aliases for _diffrn_data_frame.detector_element_key: [] 439s Executing function for _diffrn_data_frame.detector_element_key: 439s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 439s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 439s Function passed variables 'element1' 'adscq210-sn457' 439s Can't import numerical python, this method may not work 439s Function passed variables 'element1' 'adscq210-sn457' 439s Can't import numerical python, this method may not work 439s Function passed variables 'element1' 'adscq210-sn457' 439s Can't import numerical python, this method may not work 439s Function passed variables 'element1' 'adscq210-sn457' 439s Can't import numerical python, this method may not work 439s Function passed variables 'element1' 'adscq210-sn457' 439s Can't import numerical python, this method may not work 439s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.scan_id'] 439s _diffrn_data_frame.id: is_value False provide_value False value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 439s _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']] 439s 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']} 439s 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']] 439s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 439s Aliases for _diffrn_detector_monolithic_element.key: [] 439s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 439s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 439s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 439s Aliases for _diffrn_detector_monolithic.id: [] 439s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 439s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 439s Aliases for _diffrn_detector.number_of_elements: [] 439s Executing function for _diffrn_detector.number_of_elements: 439s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 439s Function passed variables 'adscq210-sn457' 439s Can't import numerical python, this method may not work 439s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'} 439s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 439s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 439s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 439s ______________________ DicStructureTestCase.testPullBack _______________________ 439s 439s self = 439s itemname = '_diffrn_detector_monolithic_element.key' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_diffrn_detector_monolithic_element.key' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_diffrn_detector_monolithic_element.key' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_diffrn_detector_monolithic_element.key' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _diffrn_detector_monolithic_element.key not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_diffrn_detector_monolithic.id' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_diffrn_detector_monolithic.id' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_diffrn_detector_monolithic.id' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_diffrn_detector_monolithic.id' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_diffrn_detector.number_of_elements' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_diffrn_detector.number_of_elements' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_diffrn_detector.number_of_elements' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_diffrn_detector.number_of_elements' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s 439s def testPullBack(self): 439s """Test construction of a category that is pulled back from other categories""" 439s start_data = self.pullbacksetup() 439s > q = start_data['_diffrn_detector_monolithic_element.key'] 439s 439s TestPyCIFRW.py:1952: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 439s cat_result = self.construct_category(the_category,cifdata,store_value=True) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 439s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 439s cat_result = self.construct_category(the_category,cifdata,store_value=True) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 439s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s :36: in pyfunc 439s ??? 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s __w0 = 'adscq210-sn457' 439s 439s > ??? 439s E NameError: name 'drel_runtime' is not defined 439s 439s :27: NameError 439s ----------------------------- Captured stdout call ----------------------------- 439s CIF_CORE3.0.06 is a DDLm dictionary 439s Import mode All applied to following frames 439s ['_atom_type_scat.dispersion_real_cu', '_diffrn_refln.angle_theta', '_atom_type_scat.cromer_mann_c', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_matrix.ub_21', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.33', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_reflns.limit_h_max', '_exptl_crystal_face.index_k', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13_su', '_exptl_crystal_face.diffr_kappa', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.22', '_cell.angle_alpha', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_33', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_23_su', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_12_su', '_geom_torsion.atom_site_label_1', '_atom_type.atomic_number', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_matrix.ub_31', '_diffrn_refln.counts_bg_1', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.label', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_22_su', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_23', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_y_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_diffrn_orient_refln.angle_omega', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_phi', '_geom_torsion.atom_site_label_3', '_diffrn_reflns.limit_l_max', '_diffrn_refln.index_l', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_5', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha_su', '_diffrn_reflns.limit_k_min', '_diffrn_standard_refln.index_l', '_space_group.name_schoenflies', '_diffrn_refln.counts_net', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_a', '_cell.length_c_su', '_atom_site.cartn_x_su', '_cell.length_b', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_cell.length_a', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_refln.index_k', '_diffrn_orient_refln.index_h', '_atom_site.fract_x_su', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_31', '_atom_sites_fract_transform.mat_12', '_atom_type.radius_bond', '_atom_site.cartn_y', '_diffrn_orient_matrix.ub_33', '_atom_site.cartn_y_su', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_3', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site.fract_z', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_reflns.limit_l_min', '_atom_site.label_component_6', '_reflns.limit_k_min', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_psi', '_display_colour.green', '_diffrn_refln.angle_phi', '_atom_sites_fract_transform.vec_3', '_diffrn_orient_matrix.ub_22', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_11', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.11', '_display_colour.red', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_refln.index_h', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.21', '_reflns.limit_l_max', '_atom_site.label_component_4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_cell.angle_beta_su', '_cell.angle_beta', '_diffrn_refln.counts_total', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_22_su', '_diffrn_standard_refln.index_k', '_diffrn_source.target', '_atom_site_aniso.u_11', '_atom_site.label_component_3', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell_measurement_refln.index_l', '_atom_type.electron_count', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_model_site.symop', '_atom_site_aniso.b_13', '_atom_site.fract_y', '_atom_site_aniso.u_23', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_1', '_cell.length_c', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.vec_3', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_diffrn_orient_refln.index_l', '_atom_site.label_component_0', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.mat_21', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_32', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.31', '_refln.index_l', '_display_colour.hue'] 439s COM_VAL1.4.05 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 439s TEMPL_ATTR1.4.08 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 439s Loopable cats:['citation', 'atom_type_scat', 'geom_hbond', 'diffrn_standard_refln', 'diffrn_reflns_class', 'reflns_shell', 'audit_author', 'audit_contact_author', 'journal_index', 'display_colour', 'publ_author', 'atom_site', 'cell_measurement_refln', 'publ_manuscript_incl_extra', 'refln', 'model_site', 'chemical_conn_atom', 'citation_author', 'geom_torsion', 'reflns_scale', 'space_group_symop', 'geom_bond', 'geom_contact', 'reflns_class', 'geom_angle', 'exptl_crystal_face', 'refine_ls_class', 'publ_body', 'diffrn_attenuator', 'space_group_wyckoff', 'atom_site_aniso', 'space_group_generator', 'diffrn_orient_refln', 'chemical_conn_bond', 'publ_contact_author', 'atom_type', 'audit_link', 'diffrn_radiation_wavelength', 'diffrn_scale_group', 'diffrn_refln', 'citation_editor', 'valence_ref', 'valence_param'] 439s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 439s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('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', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real']} 439s Keys for categories{'citation': [['_citation.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], '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']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_symop': [['_space_group_symop.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], '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']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_link': [['_audit_link.block_code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']]} 439s Doing full dictionary initialisation 439s Target id: _geom_hbond.distance_ha 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_type.key 439s Target id: _space_group_symop.t 439s Target id: _space_group.multiplicity 439s Target id: _atom_sites_cartn_transform.mat_13 439s Target id: _exptl_crystal.f_000 439s Target id: _cell.reciprocal_angle_gamma 439s Found explicit loop category alias: c for cell 439s Target id: _refln.intensity_calc 439s Target id: _exptl_crystal.colour 439s Target id: _cell.reciprocal_length_c 439s Target id: _space_group_symop.r 439s Target id: _refine_ls.r_factor_all 439s Target id: _model_site.cartn_xyz 439s Found explicit loop category alias: m for model_site 439s Target id: _atom_type_scat.dispersion 439s Found explicit loop category alias: s for atom_type_scat 439s Target id: _atom_site.fract_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.convert_uij_to_betaij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_22 439s Target id: _atom_sites_cartn_transform.mat_11 439s Target id: _cell.reciprocal_length_a 439s Target id: _cell.reciprocal_metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _atom_site.cartn_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.vector_c 439s Target id: _atom_sites_fract_transform.vector 439s Found explicit loop category alias: t for atom_sites_fract_transform 439s Target id: _refln.f_meas_su 439s Target id: _model_site.fract_xyz 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _cell.vector_a 439s Target id: _diffrn_orient_refln.hkl 439s Found explicit loop category alias: a for diffrn_orient_refln 439s Target id: _diffrn_reflns.limit_max 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _atom_site.site_symmetry_multiplicity 439s Found explicit loop category alias: a for atom_site 439s Target id: _refln.f_calc 439s Target id: _atom_type_scat.hi_ang_fox_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _refine_diff.density_min 439s Target id: _atom_site_aniso.matrix_u 439s Found explicit loop category alias: a for atom_site_aniso 439s Target id: _cell.atomic_mass 439s Target id: _cell.reciprocal_orthogonal_matrix 439s Target id: _atom_type_scat.cromer_mann_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _reflns.limit_min 439s Found explicit loop category alias: t for reflns 439s Target id: _diffrn_orient_matrix.ubij 439s Found explicit loop category alias: o for diffrn_orient_matrix 439s Target id: _cell.orthogonal_matrix 439s Found explicit loop category alias: c for cell 439s Target id: _exptl_crystal.density_diffrn 439s Target id: _atom_type_scat.dispersion_imag 439s Found explicit loop category alias: q for atom_type_scat 439s Target id: _space_group.crystal_system 439s Target id: _diffrn_reflns_transf_matrix.tij 439s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 439s Target id: _reflns_shell.d_res_limits 439s Found explicit loop category alias: s for reflns_shell 439s Target id: _atom_sites_fract_transform.matrix 439s Found explicit loop category alias: a for atom_sites_fract_transform 439s Target id: _cell.convert_uiso_to_uij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.vector 439s Target id: _cell.metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_meas 439s Target id: _refine_diff.density_max 439s Target id: _atom_sites_cartn_transform.mat_12 439s Target id: _refln.b_meas 439s Target id: model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 439s atomlist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 439s 439s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 439s 439s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 439s 439s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 439s 439s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 439s 439s 439s molelist = list() 439s dmin = ciffile['_geom.bond_distance_min'] 439s m = 0 439s n = 0 439s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 439s if m1!=0: 439s continue 439s 439s m = drel_runtime.aug_add(m,1) 439s 439s n = drel_runtime.aug_add(n,1) 439s 439s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 439s 439s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 439s 439s while True: 439s connect = "no" 439s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 439s if m2!=m: 439s continue 439s 439s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 439s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range2: 439s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 439s bxyz,tran = Closest( axyz,a2,ciffile) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 439s 439s if d>dmin and d", 'SyntaxError()') 439s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 439s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 439s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 439s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 439s tok = call_errorfunc(self.errorfunc, errtoken, self) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 439s r = errorfunc(token) 439s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 439s raise SyntaxError 439s None 439s Target id: _reflns.limit_max 439s Found explicit loop category alias: t for reflns 439s Target id: _atom_site.tensor_beta 439s Found explicit loop category alias: a for atom_site 439s Target id: _space_group_symop.seitz_matrix 439s Target id: _refln.phase_calc 439s Target id: _geom_hbond.angle_dha 439s Found explicit loop category alias: a for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.matrix 439s Target id: _cell.reciprocal_angle_beta 439s Found explicit loop category alias: c for cell 439s Target id: _cell.reciprocal_angle_alpha 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_calc 439s Target id: _atom_type.number_in_cell 439s Found explicit loop category alias: t for atom_type 439s Target id: _refine_diff.density_rms 439s Target id: geom_bond 439s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 439s 439s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s Target id: _refln.d_spacing 439s Target id: geom_contact 439s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 439s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_model_site.symop"][__pi2]!='1_555': 439s continue 439s 439s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 439s 439s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 439s 439s label = ciffile["_model_site.label"][__pi2] 439s 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range3: 439s 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]) 439s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s tran = list( StarList([i,j,k])) 439s bxyz = drel_runtime.drel_add(axyz,tran) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 439s 439s if dradc: 439s continue 439s 439s 439s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 439s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: geom_angle 439s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d1 = numpy.linalg.norm( v1) 439s 439s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s __loop_range3 = [a for a in __loop_range3 if a > j] 439s for k in __loop_range3: 439s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 439s continue 439s 439s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d2 = numpy.linalg.norm( v2) 439s 439s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 439s continue 439s 439s 439s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 439s 439s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 439s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 439s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: _model_site.radius_contact 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _atom_site_aniso.type_symbol 439s Target id: _model_site.radius_bond 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _diffrn_reflns.limit_min 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _cell.reciprocal_length_b 439s Target id: _geom_hbond.distance_dh 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.a_meas 439s Target id: _refln.f_squared_meas_su 439s Target id: _refln.sin_theta_over_lambda 439s Found explicit loop category alias: r for refln 439s Target id: _cell_measurement_refln.hkl 439s Found explicit loop category alias: c for cell_measurement_refln 439s Target id: _space_group_symop.id 439s Target id: _atom_sites_cartn_transform.mat_33 439s Target id: _geom_angle.value 439s Found explicit loop category alias: a for geom_angle 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _model_site.type_symbol 439s Target id: atom_type 439s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 439s typelist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 439s if type not in typelist: 439s typelist = drel_runtime.aug_append(typelist,type) 439s 439s 439s 439s for type in copy(typelist): 439s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 439s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 439s 439s 439s 439s Target id: _refln.f_complex 439s Found explicit loop category alias: r for refln 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type_scat 439s Target id: _geom_bond.distance 439s Found explicit loop category alias: b for geom_bond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.b_calc 439s Target id: _geom_contact.distance 439s Found explicit loop category alias: c for geom_contact 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.mat_23 439s Target id: _space_group_symop.rt 439s Target id: _geom_hbond.distance_da 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _exptl_crystal_face.hkl 439s Found explicit loop category alias: f for exptl_crystal_face 439s Target id: _refln.a_calc 439s Target id: _refine_ls.f_calc_precision 439s Target id: _cell.vector_b 439s Target id: _refln.f_meas 439s Target id: _atom_sites_cartn_transform.mat_21 439s Target id: _atom_site.type_symbol 439s Target id: _cell.reciprocal_vector_c 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_32 439s Target id: _refln.hkl 439s Found explicit loop category alias: r for refln 439s Target id: _diffrn_refln.hkl 439s Found explicit loop category alias: a for diffrn_refln 439s Target id: _display_colour.rgb 439s Found explicit loop category alias: c for display_colour 439s Target id: _atom_type_scat.dispersion_real 439s Found explicit loop category alias: q for atom_type_scat 439s 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 }"] 439s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 439s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 439s 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 }'] 439s 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 }'] 439s 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 }"] 439s 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 }"] 439s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 439s def SymLat (s,ciffile): 439s if s[0]==' ': 439s v = StarList([5,5,5]) 439s 439s else: 439s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 439s 439s SymLat = numpy.subtract(v,5) 439s 439s 439s return SymLat 439s 439s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 439s def Closest (v,w,ciffile): 439s d = numpy.subtract(v,w) 439s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 439s 439s Closest = list( [drel_runtime.drel_add(v,t),t]) 439s 439s 439s return Closest 439s 439s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 439s def AtomType (s,ciffile): 439s m = len( s) 439s n = 1 439s 439s if m>1 and s[1] not in '0123456789': 439s n = 2 439s 439s 439s if m>2 and s[2] in '+-': 439s n = 3 439s 439s 439s if m>3 and s[3] in '+-': 439s n = 4 439s 439s 439s AtomType = s[0:n] 439s 439s 439s return AtomType 439s 439s Set sub_subject to space_group_symop 439s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 439s def SymEquiv (c,x,ciffile): 439s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 439s 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)) 439s 439s 439s return SymEquiv 439s 439s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 439s def SeitzFromJones (j,ciffile): 439s joneschrs = "123456xyz/,+- " 439s 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') 439s 439s axis = 0 439s 439s sign = 1 439s 439s inum = 0 439s 439s for i in range(0,numpy.subtract(len( j),1)+1,1): 439s c = j[i] 439s if c not in joneschrs: 439s print( 'illegal char in symmetry xyz') 439s 439s 439s if c==' ': 439s continue 439s 439s 439s if c==',': 439s axis = drel_runtime.aug_add(axis,1) 439s inum = 0 439s 439s sign = 1 439s 439s 439s elif c=='+': 439s sign = drel_runtime.drel_dot(+1,1) 439s 439s elif c=='-': 439s sign = drel_runtime.drel_dot(-1,1) 439s 439s elif c=='x': 439s s[axis,0] = sign 439s 439s elif c=='y': 439s s[axis,1] = sign 439s 439s elif c=='z': 439s s[axis,2] = sign 439s 439s else: 439s if inum==0: 439s m = int( c) 439s 439s if inum==1 and c!='/': 439s print( 'illegal num in symmetry xyz') 439s 439s 439s if inum==2: 439s n = int( c) 439s if n==5: 439s print( 'illegal translation in symmetry xyz') 439s 439s 439s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 439s 439s sign = 1 439s 439s 439s 439s inum = drel_runtime.aug_add(inum,1) 439s 439s 439s 439s 439s 439s SeitzFromJones = s 439s 439s 439s return SeitzFromJones 439s 439s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 439s def Symop (n,t,ciffile): 439s d = drel_runtime.drel_add(t,5) 439s 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])) 439s 439s 439s return Symop 439s 439s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 439s def SymKey (s,ciffile): 439s if s=='.': 439s n = 1 439s 439s else: 439s n = int( s[0]) 439s 439s SymKey = n 439s 439s 439s return SymKey 439s 439s demo_dic0.1.1 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:['diffrn_detector_monolithic_element', 'diffrn_scan_simple_frames', 'goniometer_axis', 'diffrn_scan', 'simple_data_axis', 'diffrn_detector_element', 'array_data', 'diffrn_detector', 'diffrn_detector_monolithic', 'array_intensities', 'diffrn_scan_frame', 'simple_array_axis', 'full_frame', 'array_element_size', 'scan_array_data', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_simple', 'detector_axis', 'diffrn_detector_axis', 'array_structure_list_axis', 'diffrn_scan_axis', 'array_structure_list', 'diffrn_radiation_wavelength', 'axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_radiation'] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_array_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], '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']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']]} 439s Doing full dictionary initialisation 439s Target id: _diffrn_scan.number_of_detectors 439s Target id: _full_frame.id 439s Target id: _axis.key 439s Target id: _diffrn_detector_monolithic_element.key 439s Target id: diffrn_scan_simple_frames 439s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 439s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_scan_array_data.scan_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 439s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 439s __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)]]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 439s __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))])]}) 439s 439s 439s 439s 439s Target id: simple_data_axis 439s Set sub_subject to diffrn_scan 439s Set sub_subject to full_frame 439s Set sub_subject to diffrn_scan_simple 439s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 439s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_scan_array_data.scan_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 439s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 439s 439s frame_key = StarList([scan_id,one_frame_id]) 439s 439s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 439s 439s maxprec = 0 439s 439s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.array_section_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list.array_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 439s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 439s precedence = ciffile["_array_structure_list.precedence"][__pi2] 439s 439s maxprec = max( StarList([maxprec,precedence])) 439s 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for __pi3 in __loop_range3: 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 439s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 439s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 439s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 439s 439s 439s 439s 439s 439s 439s 439s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 439s __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')]}) 439s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 439s 439s 439s 439s 439s Target id: array_data 439s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 439s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 439s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 439s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 439s 439s 439s 439s 439s Target id: _axis.vector[1] 439s Target id: _diffrn_detector.number_of_elements 439s Found explicit loop category alias: dd for diffrn_detector 439s Target id: _diffrn_scan_axis.key 439s Target id: _full_frame.scan_id 439s Target id: _array_structure_list_axis.id 439s Target id: _axis.vector_convention2 439s Target id: diffrn_scan_frame 439s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 439s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 439s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 439s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 439s 439s 439s 439s Target id: simple_array_axis 439s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 439s seen_sets = list() 439s seen_axes = list() 439s coupled_sets = list() 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 439s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 439s 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 439s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 439s 439s else: 439s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 439s 439s 439s 439s coupled_axes = list() 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 439s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 439s 439s 439s __pyallitems = {'_axis.offset[1]', '_axis.offset', '_axis.system', '_axis.type', '_axis.key', '_axis.rotation_axis', '_axis.offset[3]', '_axis.equipment', '_axis.vector_convention2', '_axis.vector[3]', '_axis.depends_on', '_axis.offset_convention2', '_axis.vector', '_axis.equipment_component', '_axis.vector[1]', '_axis.offset[2]', '_axis.rotation', '_axis.vector[2]', '_axis.id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_axis.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 439s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 439s 439s 439s 439s 439s Target id: scan_array_data 439s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 439s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 439s 439s 439s 439s Target id: _diffrn_detector_element.key 439s Target id: _array_structure_list.id 439s Target id: _diffrn_data_frame.detector_element_key 439s Target id: _diffrn_scan.number_of_scanned_axes 439s Found explicit loop category alias: ds for diffrn_scan 439s Target id: _axis.offset 439s Target id: _diffrn_scan_frame.key 439s Target id: _full_frame.frame_id 439s Target id: _axis.vector[3] 439s Target id: _axis.vector 439s Target id: _diffrn_data_frame.key 439s Found explicit loop category alias: ddf for diffrn_data_frame 439s Target id: _diffrn_scan.frame_id_start 439s Found explicit loop category alias: ds for diffrn_scan 439s Target id: _axis.vector[2] 439s Target id: _simple_array_axis.vector_convention2 439s Found explicit loop category alias: saa for simple_array_axis 439s Target id: _simple_array_axis.offset_convention2 439s Found explicit loop category alias: saa for simple_array_axis 439s Target id: _diffrn_scan_simple_frames.id 439s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 439s Target id: _axis.offset_convention2 439s Target id: _diffrn_scan_simple.axis_id 439s Found explicit loop category alias: dss for diffrn_scan_simple 439s Target id: _scan_array_data.array_data 439s Found explicit loop category alias: sad for scan_array_data 439s Set sub_subject to diffrn_scan 439s Set sub_subject to diffrn_scan_frame 439s Set sub_subject to full_frame 439s Set sub_subject to array_data 439s All recursive calls will set allow_defaults to False 439s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 439s Aliases for _diffrn_detector_monolithic_element.key: [] 439s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 439s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 439s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 439s Aliases for _diffrn_detector_monolithic.id: [] 439s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 439s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 439s Aliases for _diffrn_detector.number_of_elements: [] 439s Executing function for _diffrn_detector.number_of_elements: 439s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 439s Function passed variables 'adscq210-sn457' 439s Can't import numerical python, this method may not work 439s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'} 439s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 439s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 439s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 439s _____________________ DicStructureTestCase.testTextFilter ______________________ 439s 439s self = 439s itemname = '_detector_axis.id' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_detector_axis.id' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_detector_axis.id' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_detector_axis.id' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _detector_axis.id not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s itemname = '_axis.vector_convention2' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s > s,v = self.block[itemname.lower()] 439s E KeyError: '_axis.vector_convention2' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s key = '_axis.vector_convention2' 439s 439s def __getitem__(self,key): 439s if key == "saves": 439s raise StarError("""The saves key is deprecated. Access the save block from 439s the enclosing block collection (e.g. CIF or STAR file object)""") 439s try: 439s > rawitem,is_value = self.GetFullItemValue(key) 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s self = 439s itemname = '_axis.vector_convention2' 439s 439s def GetFullItemValue(self,itemname): 439s """Return the value associated with `itemname`, and a boolean flagging whether 439s (True) or not (False) it is in a form suitable for calculation. False is 439s always returned for strings and `StarList` objects.""" 439s try: 439s s,v = self.block[itemname.lower()] 439s except KeyError: 439s > raise KeyError('Itemname %s not in datablock' % itemname) 439s E KeyError: 'Itemname _axis.vector_convention2 not in datablock' 439s 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 439s 439s During handling of the above exception, another exception occurred: 439s 439s self = 439s 439s def testTextFilter(self): 439s """Test construction of a block that is filtered using a text string""" 439s start_data = self.pullbacksetup() 439s > q = start_data['_detector_axis.id'] 439s 439s TestPyCIFRW.py:1976: 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 439s cat_result = self.construct_category(the_category,cifdata,store_value=True) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1697: in construct_category 439s final_results.update(self.duplicate_datanames(cifdata,cats[0],category,key_vals = final_results[fullnewids[0]],skip_names=newids)) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1792: in duplicate_datanames 439s all_data_vals = cifdata[full_from_name] 439s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 439s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 439s result = in_this_func(*args,**kwargs) 439s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 439s result = pyfunc(cifdata) 439s :17: in pyfunc 439s ??? 439s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 439s 439s __w0 = [1.0, 0.0, 0.0] 439s 439s > ??? 439s E NameError: name 'drel_runtime' is not defined 439s 439s :14: NameError 439s ----------------------------- Captured stdout call ----------------------------- 439s CIF_CORE3.0.06 is a DDLm dictionary 439s Import mode All applied to following frames 439s ['_atom_type_scat.dispersion_real_cu', '_diffrn_refln.angle_theta', '_atom_type_scat.cromer_mann_c', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_matrix.ub_21', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.33', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_reflns.limit_h_max', '_exptl_crystal_face.index_k', '_atom_type.display_colour', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_13_su', '_exptl_crystal_face.diffr_kappa', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.22', '_cell.angle_alpha', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_33', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_23_su', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_12_su', '_geom_torsion.atom_site_label_1', '_atom_type.atomic_number', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_matrix.ub_31', '_diffrn_refln.counts_bg_1', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_22', '_atom_site_aniso.b_23_su', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_refln.angle_kappa', '_atom_site.label', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_22_su', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_23', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_y_su', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_diffrn_orient_refln.angle_omega', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_phi', '_geom_torsion.atom_site_label_3', '_diffrn_reflns.limit_l_max', '_diffrn_refln.index_l', '_atom_site.fract_z_su', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_5', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.diffr_phi', '_cell.angle_alpha_su', '_diffrn_reflns.limit_k_min', '_diffrn_standard_refln.index_l', '_space_group.name_schoenflies', '_diffrn_refln.counts_net', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_a', '_cell.length_c_su', '_atom_site.cartn_x_su', '_cell.length_b', '_atom_site_aniso.b_22', '_atom_type_scat.dispersion_imag_mo', '_cell.length_a', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_refln.index_k', '_diffrn_orient_refln.index_h', '_atom_site.fract_x_su', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site.cartn_z', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_31', '_atom_sites_fract_transform.mat_12', '_atom_type.radius_bond', '_atom_site.cartn_y', '_diffrn_orient_matrix.ub_33', '_atom_site.cartn_y_su', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_3', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site.fract_z', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_reflns.limit_l_min', '_atom_site.label_component_6', '_reflns.limit_k_min', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_geom_hbond.site_symmetry_h', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_psi', '_display_colour.green', '_diffrn_refln.angle_phi', '_atom_sites_fract_transform.vec_3', '_diffrn_orient_matrix.ub_22', '_cell.angle_gamma', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_11', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.11', '_display_colour.red', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.u_12', '_geom_contact.atom_site_label_1', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_psi', '_refln.index_h', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.21', '_reflns.limit_l_max', '_atom_site.label_component_4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_cell.angle_beta_su', '_cell.angle_beta', '_diffrn_refln.counts_total', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_22_su', '_diffrn_standard_refln.index_k', '_diffrn_source.target', '_atom_site_aniso.u_11', '_atom_site.label_component_3', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.mat_13', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_atom_site_aniso.u_11_su', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_21', '_atom_sites_cartn_transform.mat_33', '_cell_measurement_refln.index_l', '_atom_type.electron_count', '_diffrn_orient_refln.index_k', '_cell_measurement_refln.index_k', '_atom_type_scat.cromer_mann_b3', '_model_site.symop', '_atom_site_aniso.b_13', '_atom_site.fract_y', '_atom_site_aniso.u_23', '_geom_angle.site_symmetry_1', '_geom_contact.site_symmetry_1', '_cell.length_c', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_32', '_atom_sites_cartn_transform.vec_3', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_diffrn_orient_refln.index_l', '_atom_site.label_component_0', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.mat_21', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_32', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.31', '_refln.index_l', '_display_colour.hue'] 439s COM_VAL1.4.05 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 439s TEMPL_ATTR1.4.08 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:[] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{} 439s Added file:///tmp/autopkgtest.yR52m6/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 439s Loopable cats:['citation', 'atom_type_scat', 'geom_hbond', 'diffrn_standard_refln', 'diffrn_reflns_class', 'reflns_shell', 'audit_author', 'audit_contact_author', 'journal_index', 'display_colour', 'publ_author', 'atom_site', 'cell_measurement_refln', 'publ_manuscript_incl_extra', 'refln', 'model_site', 'chemical_conn_atom', 'citation_author', 'geom_torsion', 'reflns_scale', 'space_group_symop', 'geom_bond', 'geom_contact', 'reflns_class', 'geom_angle', 'exptl_crystal_face', 'refine_ls_class', 'publ_body', 'diffrn_attenuator', 'space_group_wyckoff', 'atom_site_aniso', 'space_group_generator', 'diffrn_orient_refln', 'chemical_conn_bond', 'publ_contact_author', 'atom_type', 'audit_link', 'diffrn_radiation_wavelength', 'diffrn_scale_group', 'diffrn_refln', 'citation_editor', 'valence_ref', 'valence_param'] 439s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 439s Expansion cat/obj values: {('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('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', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real']} 439s Keys for categories{'citation': [['_citation.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']], 'audit_contact_author': [['_audit_contact_author.name']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], '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']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_symop': [['_space_group_symop.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], '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']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'audit_link': [['_audit_link.block_code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'valence_ref': [['_valence_ref.id']], 'valence_param': [['_valence_param.id']]} 439s Doing full dictionary initialisation 439s Target id: _geom_hbond.distance_ha 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_type.key 439s Target id: _space_group_symop.t 439s Target id: _space_group.multiplicity 439s Target id: _atom_sites_cartn_transform.mat_13 439s Target id: _exptl_crystal.f_000 439s Target id: _cell.reciprocal_angle_gamma 439s Found explicit loop category alias: c for cell 439s Target id: _refln.intensity_calc 439s Target id: _exptl_crystal.colour 439s Target id: _cell.reciprocal_length_c 439s Target id: _space_group_symop.r 439s Target id: _refine_ls.r_factor_all 439s Target id: _model_site.cartn_xyz 439s Found explicit loop category alias: m for model_site 439s Target id: _atom_type_scat.dispersion 439s Found explicit loop category alias: s for atom_type_scat 439s Target id: _atom_site.fract_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.convert_uij_to_betaij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_22 439s Target id: _atom_sites_cartn_transform.mat_11 439s Target id: _cell.reciprocal_length_a 439s Target id: _cell.reciprocal_metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _atom_site.cartn_xyz 439s Found explicit loop category alias: a for atom_site 439s Target id: _cell.vector_c 439s Target id: _atom_sites_fract_transform.vector 439s Found explicit loop category alias: t for atom_sites_fract_transform 439s Target id: _refln.f_meas_su 439s Target id: _model_site.fract_xyz 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _cell.vector_a 439s Target id: _diffrn_orient_refln.hkl 439s Found explicit loop category alias: a for diffrn_orient_refln 439s Target id: _diffrn_reflns.limit_max 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _atom_site.site_symmetry_multiplicity 439s Found explicit loop category alias: a for atom_site 439s Target id: _refln.f_calc 439s Target id: _atom_type_scat.hi_ang_fox_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _refine_diff.density_min 439s Target id: _atom_site_aniso.matrix_u 439s Found explicit loop category alias: a for atom_site_aniso 439s Target id: _cell.atomic_mass 439s Target id: _cell.reciprocal_orthogonal_matrix 439s Target id: _atom_type_scat.cromer_mann_coeffs 439s Found explicit loop category alias: t for atom_type_scat 439s Target id: _reflns.limit_min 439s Found explicit loop category alias: t for reflns 439s Target id: _diffrn_orient_matrix.ubij 439s Found explicit loop category alias: o for diffrn_orient_matrix 439s Target id: _cell.orthogonal_matrix 439s Found explicit loop category alias: c for cell 439s Target id: _exptl_crystal.density_diffrn 439s Target id: _atom_type_scat.dispersion_imag 439s Found explicit loop category alias: q for atom_type_scat 439s Target id: _space_group.crystal_system 439s Target id: _diffrn_reflns_transf_matrix.tij 439s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 439s Target id: _reflns_shell.d_res_limits 439s Found explicit loop category alias: s for reflns_shell 439s Target id: _atom_sites_fract_transform.matrix 439s Found explicit loop category alias: a for atom_sites_fract_transform 439s Target id: _cell.convert_uiso_to_uij 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.vector 439s Target id: _cell.metric_tensor 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_meas 439s Target id: _refine_diff.density_max 439s Target id: _atom_sites_cartn_transform.mat_12 439s Target id: _refln.b_meas 439s Target id: model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 439s atomlist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 439s 439s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 439s 439s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 439s 439s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 439s 439s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 439s 439s 439s molelist = list() 439s dmin = ciffile['_geom.bond_distance_min'] 439s m = 0 439s n = 0 439s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 439s if m1!=0: 439s continue 439s 439s m = drel_runtime.aug_add(m,1) 439s 439s n = drel_runtime.aug_add(n,1) 439s 439s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 439s 439s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 439s 439s while True: 439s connect = "no" 439s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 439s if m2!=m: 439s continue 439s 439s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 439s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range2: 439s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 439s bxyz,tran = Closest( axyz,a2,ciffile) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 439s 439s if d>dmin and d", 'SyntaxError()') 439s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 439s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 439s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 439s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 439s tok = call_errorfunc(self.errorfunc, errtoken, self) 439s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 439s r = errorfunc(token) 439s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 439s raise SyntaxError 439s None 439s Target id: _reflns.limit_max 439s Found explicit loop category alias: t for reflns 439s Target id: _atom_site.tensor_beta 439s Found explicit loop category alias: a for atom_site 439s Target id: _space_group_symop.seitz_matrix 439s Target id: _refln.phase_calc 439s Target id: _geom_hbond.angle_dha 439s Found explicit loop category alias: a for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.matrix 439s Target id: _cell.reciprocal_angle_beta 439s Found explicit loop category alias: c for cell 439s Target id: _cell.reciprocal_angle_alpha 439s Found explicit loop category alias: c for cell 439s Target id: _refln.f_squared_calc 439s Target id: _atom_type.number_in_cell 439s Found explicit loop category alias: t for atom_type 439s Target id: _refine_diff.density_rms 439s Target id: geom_bond 439s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 439s 439s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s Target id: _refln.d_spacing 439s Target id: geom_contact 439s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 439s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_model_site.symop"][__pi2]!='1_555': 439s continue 439s 439s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 439s 439s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 439s 439s label = ciffile["_model_site.label"][__pi2] 439s 439s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_space_group_symop.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for ns in __loop_range3: 439s 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]) 439s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 439s tran = list( StarList([i,j,k])) 439s bxyz = drel_runtime.drel_add(axyz,tran) 439s 439s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 439s 439s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 439s 439s if dradc: 439s continue 439s 439s 439s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 439s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 439s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 439s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: geom_angle 439s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 439s dmin = ciffile['_geom.bond_distance_min'] 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for i in __loop_range1: 439s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for j in __loop_range2: 439s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 439s continue 439s 439s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d1 = numpy.linalg.norm( v1) 439s 439s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 439s continue 439s 439s 439s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 439s 439s __pyallitems = {'_model_site.radius_bond', '_model_site.display_colour', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.index', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.symop'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_model_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s __loop_range3 = [a for a in __loop_range3 if a > j] 439s for k in __loop_range3: 439s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 439s continue 439s 439s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 439s 439s d2 = numpy.linalg.norm( v2) 439s 439s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 439s continue 439s 439s 439s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 439s 439s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 439s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 439s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 439s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 439s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 439s 439s 439s 439s 439s 439s 439s 439s 439s Target id: _model_site.radius_contact 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _atom_site_aniso.type_symbol 439s Target id: _model_site.radius_bond 439s Found explicit loop category alias: m for model_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type 439s Target id: _diffrn_reflns.limit_min 439s Found explicit loop category alias: t for diffrn_reflns 439s Target id: _cell.reciprocal_length_b 439s Target id: _geom_hbond.distance_dh 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.a_meas 439s Target id: _refln.f_squared_meas_su 439s Target id: _refln.sin_theta_over_lambda 439s Found explicit loop category alias: r for refln 439s Target id: _cell_measurement_refln.hkl 439s Found explicit loop category alias: c for cell_measurement_refln 439s Target id: _space_group_symop.id 439s Target id: _atom_sites_cartn_transform.mat_33 439s Target id: _geom_angle.value 439s Found explicit loop category alias: a for geom_angle 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _model_site.type_symbol 439s Target id: atom_type 439s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 439s typelist = list() 439s __pyallitems = {'_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_x', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11_su', '_atom_site.refinement_flags', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.matrix_U', '_atom_site.label_component_3', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.restraints', '_atom_site.chemical_conn_number', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site.label_component_6', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12', '_atom_site.calc_attached_atom', '_atom_site.site_symmetry_order', '_atom_site.constraints', '_atom_site.label_component_5', '_atom_site.fract_z_su', '_atom_site.attached_hydrogens', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_xyz', '_atom_site.B_iso_or_equiv', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_xyz', '_atom_site.label_component_2', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_22_su', '_atom_site.type_symbol', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.calc_flag', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label', '_atom_site.adp_type', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33_su', '_atom_site.disorder_group', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_atom_site.label'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 439s if type not in typelist: 439s typelist = drel_runtime.aug_append(typelist,type) 439s 439s 439s 439s for type in copy(typelist): 439s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 439s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 439s 439s 439s 439s Target id: _refln.f_complex 439s Found explicit loop category alias: r for refln 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_type_scat 439s Target id: _geom_bond.distance 439s Found explicit loop category alias: b for geom_bond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _refln.b_calc 439s Target id: _geom_contact.distance 439s Found explicit loop category alias: c for geom_contact 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _atom_sites_cartn_transform.mat_23 439s Target id: _space_group_symop.rt 439s Target id: _geom_hbond.distance_da 439s Found explicit loop category alias: g for geom_hbond 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Found category used as item tag: subscribing 439s Set sub_subject to atom_site 439s Target id: _exptl_crystal_face.hkl 439s Found explicit loop category alias: f for exptl_crystal_face 439s Target id: _refln.a_calc 439s Target id: _refine_ls.f_calc_precision 439s Target id: _cell.vector_b 439s Target id: _refln.f_meas 439s Target id: _atom_sites_cartn_transform.mat_21 439s Target id: _atom_site.type_symbol 439s Target id: _cell.reciprocal_vector_c 439s Found explicit loop category alias: c for cell 439s Target id: _atom_sites_cartn_transform.mat_32 439s Target id: _refln.hkl 439s Found explicit loop category alias: r for refln 439s Target id: _diffrn_refln.hkl 439s Found explicit loop category alias: a for diffrn_refln 439s Target id: _display_colour.rgb 439s Found explicit loop category alias: c for display_colour 439s Target id: _atom_type_scat.dispersion_real 439s Found explicit loop category alias: q for atom_type_scat 439s 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 }"] 439s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 439s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 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 }"] 439s 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 }'] 439s 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 }'] 439s 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 }"] 439s 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 }"] 439s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 439s def SymLat (s,ciffile): 439s if s[0]==' ': 439s v = StarList([5,5,5]) 439s 439s else: 439s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 439s 439s SymLat = numpy.subtract(v,5) 439s 439s 439s return SymLat 439s 439s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 439s def Closest (v,w,ciffile): 439s d = numpy.subtract(v,w) 439s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 439s 439s Closest = list( [drel_runtime.drel_add(v,t),t]) 439s 439s 439s return Closest 439s 439s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 439s def AtomType (s,ciffile): 439s m = len( s) 439s n = 1 439s 439s if m>1 and s[1] not in '0123456789': 439s n = 2 439s 439s 439s if m>2 and s[2] in '+-': 439s n = 3 439s 439s 439s if m>3 and s[3] in '+-': 439s n = 4 439s 439s 439s AtomType = s[0:n] 439s 439s 439s return AtomType 439s 439s Set sub_subject to space_group_symop 439s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 439s def SymEquiv (c,x,ciffile): 439s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 439s 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)) 439s 439s 439s return SymEquiv 439s 439s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 439s def SeitzFromJones (j,ciffile): 439s joneschrs = "123456xyz/,+- " 439s 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') 439s 439s axis = 0 439s 439s sign = 1 439s 439s inum = 0 439s 439s for i in range(0,numpy.subtract(len( j),1)+1,1): 439s c = j[i] 439s if c not in joneschrs: 439s print( 'illegal char in symmetry xyz') 439s 439s 439s if c==' ': 439s continue 439s 439s 439s if c==',': 439s axis = drel_runtime.aug_add(axis,1) 439s inum = 0 439s 439s sign = 1 439s 439s 439s elif c=='+': 439s sign = drel_runtime.drel_dot(+1,1) 439s 439s elif c=='-': 439s sign = drel_runtime.drel_dot(-1,1) 439s 439s elif c=='x': 439s s[axis,0] = sign 439s 439s elif c=='y': 439s s[axis,1] = sign 439s 439s elif c=='z': 439s s[axis,2] = sign 439s 439s else: 439s if inum==0: 439s m = int( c) 439s 439s if inum==1 and c!='/': 439s print( 'illegal num in symmetry xyz') 439s 439s 439s if inum==2: 439s n = int( c) 439s if n==5: 439s print( 'illegal translation in symmetry xyz') 439s 439s 439s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 439s 439s sign = 1 439s 439s 439s 439s inum = drel_runtime.aug_add(inum,1) 439s 439s 439s 439s 439s 439s SeitzFromJones = s 439s 439s 439s return SeitzFromJones 439s 439s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 439s def Symop (n,t,ciffile): 439s d = drel_runtime.drel_add(t,5) 439s 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])) 439s 439s 439s return Symop 439s 439s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 439s def SymKey (s,ciffile): 439s if s=='.': 439s n = 1 439s 439s else: 439s n = int( s[0]) 439s 439s SymKey = n 439s 439s 439s return SymKey 439s 439s demo_dic0.1.1 is a DDLm dictionary 439s Import mode All applied to following frames 439s [] 439s Loopable cats:['diffrn_detector_monolithic_element', 'diffrn_scan_simple_frames', 'goniometer_axis', 'diffrn_scan', 'simple_data_axis', 'diffrn_detector_element', 'array_data', 'diffrn_detector', 'diffrn_detector_monolithic', 'array_intensities', 'diffrn_scan_frame', 'simple_array_axis', 'full_frame', 'array_element_size', 'scan_array_data', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_simple', 'detector_axis', 'diffrn_detector_axis', 'array_structure_list_axis', 'diffrn_scan_axis', 'array_structure_list', 'diffrn_radiation_wavelength', 'axis', 'array_structure', 'diffrn_refln', 'diffrn_measurement', 'diffrn_radiation'] 439s Expansion list:{} 439s Expansion cat/obj values: {} 439s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_array_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], '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']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']]} 439s Doing full dictionary initialisation 439s Target id: _diffrn_scan.number_of_detectors 439s Target id: _full_frame.id 439s Target id: _axis.key 439s Target id: _diffrn_detector_monolithic_element.key 439s Target id: diffrn_scan_simple_frames 439s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 439s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_scan_array_data.scan_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 439s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 439s __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)]]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 439s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 439s __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))])]}) 439s 439s 439s 439s 439s Target id: simple_data_axis 439s Set sub_subject to diffrn_scan 439s Set sub_subject to full_frame 439s Set sub_subject to diffrn_scan_simple 439s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 439s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_scan_array_data.scan_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 439s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 439s 439s frame_key = StarList([scan_id,one_frame_id]) 439s 439s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 439s 439s maxprec = 0 439s 439s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.array_section_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list.array_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 439s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 439s precedence = ciffile["_array_structure_list.precedence"][__pi2] 439s 439s maxprec = max( StarList([maxprec,precedence])) 439s 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range3 = range(len(ciffile[__pycitems[0]])) 439s for __pi3 in __loop_range3: 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 439s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 439s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 439s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 439s 439s 439s 439s 439s 439s 439s 439s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 439s __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')]}) 439s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 439s 439s 439s 439s 439s Target id: array_data 439s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 439s __pyallitems = {'_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 439s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 439s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 439s 439s 439s 439s 439s Target id: _axis.vector[1] 439s Target id: _diffrn_detector.number_of_elements 439s Found explicit loop category alias: dd for diffrn_detector 439s Target id: _diffrn_scan_axis.key 439s Target id: _full_frame.scan_id 439s Target id: _array_structure_list_axis.id 439s Target id: _axis.vector_convention2 439s Target id: diffrn_scan_frame 439s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 439s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 439s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 439s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 439s 439s 439s 439s Target id: simple_array_axis 439s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 439s seen_sets = list() 439s seen_axes = list() 439s coupled_sets = list() 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 439s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 439s 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 439s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 439s 439s else: 439s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 439s 439s 439s 439s coupled_axes = list() 439s __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 439s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 439s 439s 439s __pyallitems = {'_axis.offset[1]', '_axis.offset', '_axis.system', '_axis.type', '_axis.key', '_axis.rotation_axis', '_axis.offset[3]', '_axis.equipment', '_axis.vector_convention2', '_axis.vector[3]', '_axis.depends_on', '_axis.offset_convention2', '_axis.vector', '_axis.equipment_component', '_axis.vector[1]', '_axis.offset[2]', '_axis.rotation', '_axis.vector[2]', '_axis.id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_axis.id'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range2 = range(len(ciffile[__pycitems[0]])) 439s for __pi2 in __loop_range2: 439s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 439s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 439s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 439s 439s 439s 439s 439s Target id: scan_array_data 439s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 439s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 439s print('names in cat = %s' % repr(__pyallitems)) 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('names in cat -> %s' % repr(__pycitems)) 439s if len(__pycitems)==0: 439s __pydummy = ciffile['_'] 439s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 439s print('After category creation, names in cat ->' + repr(__pycitems)) 439s 439s __loop_range1 = range(len(ciffile[__pycitems[0]])) 439s for __pi1 in __loop_range1: 439s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 439s 439s 439s 439s Target id: _diffrn_detector_element.key 439s Target id: _array_structure_list.id 439s Target id: _diffrn_data_frame.detector_element_key 439s Target id: _diffrn_scan.number_of_scanned_axes 439s Found explicit loop category alias: ds for diffrn_scan 439s Target id: _axis.offset 439s Target id: _diffrn_scan_frame.key 439s Target id: _full_frame.frame_id 439s Target id: _axis.vector[3] 439s Target id: _axis.vector 439s Target id: _diffrn_data_frame.key 439s Found explicit loop category alias: ddf for diffrn_data_frame 439s Target id: _diffrn_scan.frame_id_start 439s Found explicit loop category alias: ds for diffrn_scan 439s Target id: _axis.vector[2] 439s Target id: _simple_array_axis.vector_convention2 439s Found explicit loop category alias: saa for simple_array_axis 439s Target id: _simple_array_axis.offset_convention2 439s Found explicit loop category alias: saa for simple_array_axis 439s Target id: _diffrn_scan_simple_frames.id 439s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 439s Target id: _axis.offset_convention2 439s Target id: _diffrn_scan_simple.axis_id 439s Found explicit loop category alias: dss for diffrn_scan_simple 439s Target id: _scan_array_data.array_data 439s Found explicit loop category alias: sad for scan_array_data 439s Set sub_subject to diffrn_scan 439s Set sub_subject to diffrn_scan_frame 439s Set sub_subject to full_frame 439s Set sub_subject to array_data 439s All recursive calls will set allow_defaults to False 439s Recursion watch: call stack: ['_detector_axis.id'] 439s Aliases for _detector_axis.id: [] 439s **Now constructing category detector_axis using DDLm attributes** 439s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 439s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 439s Aliases for _axis.key: [] 439s Executing function for _axis.key: 439s _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'] 439s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 439s Function passed variables 'goniometer_phi' 'goniometer' 439s Can't import numerical python, this method may not work 439s Function passed variables 'source' 'source' 439s Can't import numerical python, this method may not work 439s Function passed variables 'gravity' 'gravity' 439s Can't import numerical python, this method may not work 439s Function passed variables 'detector_z' 'detector' 439s Can't import numerical python, this method may not work 439s Function passed variables 'detector_y' 'detector' 439s Can't import numerical python, this method may not work 439s Function passed variables 'detector_x' 'detector' 439s Can't import numerical python, this method may not work 439s Function passed variables 'detector_pitch' 'detector' 439s Can't import numerical python, this method may not work 439s Function passed variables 'element_x' 'detector' 439s Can't import numerical python, this method may not work 439s Function passed variables 'element_y' 'detector' 439s Can't import numerical python, this method may not work 439s Adding _axis.key, found pre-existing names: ['_axis.depends_on', '_axis.offset[3]', '_axis.type', '_axis.vector[1]', '_axis.equipment', '_axis.id', '_axis.offset[2]', '_axis.vector[3]', '_axis.vector[2]', '_axis.offset[1]'] 439s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 439s _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']] 439s 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']} 439s 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']] 439s Source dataname set: {'equipment_component', 'vector_1', 'offset_3', 'offset_2', 'vector', 'rotation_axis', 'id', 'offset_convention2', 'equipment', 'offset_1', 'vector_convention2', 'offset', 'key', 'vector_3', 'rotation', 'vector_2', 'system', 'type', 'depends_on'} 439s Target dataname set: {'type', 'vector', 'vector_convention2', 'offset', 'id'} 439s Projecting through following datanames from axis to detector_axis{'type', 'vector', 'vector_convention2', 'offset'} 439s _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']] 439s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 439s _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']] 439s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 439s Aliases for _axis.vector: [] 439s Executing function for _axis.vector: 439s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 439s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 439s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 439s Function passed variables 1.0 0.0 0.0 439s Can't import numerical python, this method may not work 439s Function passed variables 0.0 0.0 1.0 439s Can't import numerical python, this method may not work 439s Function passed variables 0.0 -1.0 0.0 439s Can't import numerical python, this method may not work 439s Function passed variables 0.0 0.0 -1.0 439s Can't import numerical python, this method may not work 439s Function passed variables 0.0 1.0 0.0 439s Can't import numerical python, this method may not work 439s Function passed variables 1.0 0.0 0.0 439s Can't import numerical python, this method may not work 439s Function passed variables 0.0 1.0 0.0 439s Can't import numerical python, this method may not work 439s Function passed variables 1.0 0.0 0.0 439s Can't import numerical python, this method may not work 439s Function passed variables 0.0 1.0 0.0 439s Can't import numerical python, this method may not work 439s Adding _axis.vector, found pre-existing names: ['_axis.key', '_axis.depends_on', '_axis.offset[3]', '_axis.type', '_axis.vector[1]', '_axis.equipment', '_axis.id', '_axis.offset[2]', '_axis.vector[3]', '_axis.vector[2]', '_axis.offset[1]'] 439s _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']] 439s _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]] 439s 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']} 439s 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]] 439s _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']] 439s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 439s Aliases for _axis.vector_convention2: [] 439s Executing function for _axis.vector_convention2: 439s _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]] 439s Function passed variables [1.0, 0.0, 0.0] 439s Can't import numerical python, this method may not work 439s =========================== short test summary info ============================ 439s FAILED TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness - ImportError:... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut - AttributeErro... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testBadBeginning - AttributeError: ... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame - AttributeError:... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testDupName - AttributeError: 'Scan... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testEmptyDict - AttributeError: 'Sc... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut - AttributeErr... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testFirstBlock - AttributeError: 'S... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testGetLoopData - AttributeError: '... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testItemChange - AttributeError: 'S... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut - AttributeErro... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut - AttributeError:... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut - AttributeErro... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testNumberInOut - AttributeError: '... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead - AttributeError... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol - AttributeError... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace - AttributeError... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter - AttributeError... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testStringInOut - AttributeError: '... 439s FAILED TestPyCIFRW.py::FileWriteTestCase::testWrongLoop - AttributeError: 'Sc... 439s FAILED TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray - ImportError: Err... 439s FAILED TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop - ImportError: Erro... 439s FAILED TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion - AssertionErr... 439s FAILED TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias - NameError: name 'd... 439s FAILED TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod - NameError: name ... 439s FAILED TestPyCIFRW.py::DicEvalTestCase::testCellVolume - NameError: name 'dre... 439s FAILED TestPyCIFRW.py::DicEvalTestCase::testDensity - UnboundLocalError: cann... 439s FAILED TestPyCIFRW.py::DicEvalTestCase::testEigenSystem - ValueError: No key ... 439s FAILED TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias - NameError: name '... 439s FAILED TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter - NameError: n... 439s FAILED TestPyCIFRW.py::DicStructureTestCase::testMultiPullback - NameError: n... 439s FAILED TestPyCIFRW.py::DicStructureTestCase::testPullBack - NameError: name '... 439s FAILED TestPyCIFRW.py::DicStructureTestCase::testTextFilter - NameError: name... 439s ======= 33 failed, 146 passed, 1 skipped, 2 xfailed in 140.78s (0:02:20) ======= 439s ============================= test session starts ============================== 439s platform linux -- Python 3.12.7, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.12 439s cachedir: .pytest_cache 439s rootdir: /tmp/autopkgtest.yR52m6/autopkgtest_tmp/build 439s plugins: typeguard-4.4.1 439s collecting ... E: pybuild pybuild:389: test: plugin distutils failed with: exit code=1: cd /tmp/autopkgtest.yR52m6/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 439s I: pybuild base:311: cd /tmp/autopkgtest.yR52m6/autopkgtest_tmp/build; python3.12 -m pytest -v TestPyCIFRW.py 439s collected 182 items 439s 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 439s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 439s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 439s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 439s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 439s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 439s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 439s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 439s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 439s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 439s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 439s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 439s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 439s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 439s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 439s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 439s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 439s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 439s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 439s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 439s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 439s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 439s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 439s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 439s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 439s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 439s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 439s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 439s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 439s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 439s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 439s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 439s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 439s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 439s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 439s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 439s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 439s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 439s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 440s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 440s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 440s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 440s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 440s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 440s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 440s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 440s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 440s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 440s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 440s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 440s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 440s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 440s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 440s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 440s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 440s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 440s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 440s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 440s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 440s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 440s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 440s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 440s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 440s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 440s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 440s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 440s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 440s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 440s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 440s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 440s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 440s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 440s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 440s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 440s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 440s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 440s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 440s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 440s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 440s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 440s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 440s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 440s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 440s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 440s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 440s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 440s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 440s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 440s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 440s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 440s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 440s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 440s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 440s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 440s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 445s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 453s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 458s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 458s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 458s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 458s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 458s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 459s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 459s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 459s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 459s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 459s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 459s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 460s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 460s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 460s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 460s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 460s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 460s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 461s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 461s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 461s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 461s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 461s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 461s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 461s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 461s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 461s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 462s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 463s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 464s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 464s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 465s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 466s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 466s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 467s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 468s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 468s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 469s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 470s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 470s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 471s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 472s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 472s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 475s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 480s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 483s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 486s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 490s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 493s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 497s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 500s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 504s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 507s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 510s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 513s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 516s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 516s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 520s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 523s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 526s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 531s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 534s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 537s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 540s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 543s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 547s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 551s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 555s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 558s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 561s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 564s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 568s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 568s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 568s 568s =============================== warnings summary =============================== 568s TestPyCIFRW.py: 18 warnings 568s :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. 568s 568s TestPyCIFRW.py: 10196 warnings 568s /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. 568s return numpy.matrix(input_arg),True 568s 568s TestPyCIFRW.py: 4975 warnings 568s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:70: 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. 568s return matrix(data, dtype=dtype, copy=False) 568s 568s TestPyCIFRW.py: 20 warnings 568s :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. 568s 568s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 568s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 129.05s (0:02:09) ===== 568s pybuild-autopkgtest: error: pybuild --autopkgtest --test-pytest -i python{version} -p "3.13 3.12" returned exit code 13 568s make: *** [/tmp/ba17OKUE72/run:4: pybuild-autopkgtest] Error 25 568s pybuild-autopkgtest: error: /tmp/ba17OKUE72/run pybuild-autopkgtest returned exit code 2 569s autopkgtest [19:51:28]: test pybuild-autopkgtest: -----------------------] 569s pybuild-autopkgtest FAIL non-zero exit status 25 569s autopkgtest [19:51:28]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 570s autopkgtest [19:51:29]: @@@@@@@@@@@@@@@@@@@@ summary 570s command1 PASS 570s pybuild-autopkgtest FAIL non-zero exit status 25 574s nova [W] Using flock in prodstack6-ppc64el 574s flock: timeout while waiting to get lock 574s Creating nova instance adt-plucky-ppc64el-pycifrw-20241113-194159-juju-7f2275-prod-proposed-migration-environment-20-625ad49b-45b6-42dc-b703-053925b32a14 from image adt/ubuntu-plucky-ppc64el-server-20241113.img (UUID 0c5715b6-5cca-4485-b8bf-b85dfd917a5f)...